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US8604046, 98 ID: ALA3680105
PubChem CID: 46235464
Max Phase: Preclinical
Molecular Formula: C30H45FN4O2
Molecular Weight: 512.71
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: C[C@H]1CCCCN1[C@H]1CCN(c2ccc(N3CCC4(CCN(CC5CCOCC5)CC4)C3=O)c(F)c2)C1
Standard InChI: InChI=1S/C30H45FN4O2/c1-23-4-2-3-13-34(23)26-7-14-33(22-26)25-5-6-28(27(31)20-25)35-17-12-30(29(35)36)10-15-32(16-11-30)21-24-8-18-37-19-9-24/h5-6,20,23-24,26H,2-4,7-19,21-22H2,1H3/t23-,26-/m0/s1
Standard InChI Key: WVCRGGUDWOGUBV-OZXSUGGESA-N
Molfile:
RDKit 2D
37 42 0 0 1 0 0 0 0 0999 V2000
-10.4464 -8.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6441 -8.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3122 -9.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8093 -9.9213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.6383 -8.6712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9701 -7.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4710 -7.2400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.9055 -5.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6974 -4.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7305 -3.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3596 -4.0059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.4492 -5.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0837 -3.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1301 -1.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8549 -0.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5340 -1.6412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3236 -0.7540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3236 0.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8909 1.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0162 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2621 1.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7540 1.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5008 -0.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2493 -1.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7493 -1.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4948 -2.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7403 -3.9072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2404 -3.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4949 -2.6004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7540 -1.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2621 -1.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8909 -1.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5148 -2.3460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4869 -3.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4294 -3.7025 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.7621 -3.9251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 2 1 0
8 7 1 1
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 8 1 0
11 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 25 1 0
23 31 1 0
31 32 1 0
32 20 1 0
20 33 1 0
33 17 1 0
33 34 2 0
16 35 1 0
35 36 1 0
35 37 2 0
37 13 1 0
M END Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Calculated Properties Molecular Weight: 512.71Molecular Weight (Monoisotopic): 512.3527AlogP: 4.52#Rotatable Bonds: 5Polar Surface Area: 39.26Molecular Species: BASEHBA: 5HBD: ┄#RO5 Violations: 1HBA (Lipinski): 6HBD (Lipinski): ┄#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: 10.17CX LogP: 3.55CX LogD: -1.13Aromatic Rings: 1Heavy Atoms: 37QED Weighted: 0.58Np Likeness Score: -1.00
References 1. (2013) Substituted piperidine spiro pyrrolidinone and piperidinone, preparation and therapeutic use thereof,