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SID90340616 ID: ALA1358565
Cas Number: 344899-18-9
PubChem CID: 3032576
Max Phase: Preclinical
Molecular Formula: C20H24N2O2
Molecular Weight: 324.42
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
Standard InChI: InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14+,19+,20-/m0/s1
Standard InChI Key: LOUPRKONTZGTKE-SMHQJORMSA-N
Molfile:
RDKit 2D
26 29 0 0 0 0 0 0 0 0999 V2000
8.3684 -12.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6424 -13.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9296 -12.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6334 -13.9997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9402 -11.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2283 -11.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5054 -11.9061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2115 -13.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5028 -12.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7874 -13.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7793 -13.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4928 -14.3824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2055 -13.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4881 -15.2107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7684 -15.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0184 -12.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6059 -12.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7809 -12.0483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7809 -13.4772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6059 -13.4772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3643 -12.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7809 -13.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2320 -13.5597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0289 -13.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2445 -12.5448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1043 -13.7273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 1
3 5 2 0
5 6 1 0
6 7 2 0
7 9 1 0
8 3 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 8 2 0
12 14 1 0
14 15 1 0
18 1 1 0
1 19 1 0
16 17 1 0
17 18 1 0
19 20 1 0
20 16 1 0
18 21 1 0
21 22 1 0
22 20 1 0
16 23 1 6
23 24 2 0
20 25 1 6
1 26 1 1
M END Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: YesOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Calculated Properties Molecular Weight: 324.42Molecular Weight (Monoisotopic): 324.1838AlogP: 3.17#Rotatable Bonds: 4Polar Surface Area: 45.59Molecular Species: BASEHBA: 4HBD: 1#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 13.89CX Basic pKa: 9.05CX LogP: 2.51CX LogD: 0.86Aromatic Rings: 2Heavy Atoms: 24QED Weighted: 0.88Np Likeness Score: 0.83
References 1. PubChem BioAssay data set,