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(S)-N-sec-butyl-normorphine ID: ALA3275461
PubChem CID: 90679041
Max Phase: Preclinical
Molecular Formula: C20H25NO3
Molecular Weight: 327.42
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CC[C@H](C)N1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
Standard InChI: InChI=1S/C20H25NO3/c1-3-11(2)21-9-8-20-13-5-7-16(23)19(20)24-18-15(22)6-4-12(17(18)20)10-14(13)21/h4-7,11,13-14,16,19,22-23H,3,8-10H2,1-2H3/t11-,13-,14+,16-,19-,20-/m0/s1
Standard InChI Key: DHWOEIFEZNBNSB-XKNMSPGRSA-N
Molfile:
RDKit 2D
27 31 0 0 0 0 0 0 0 0999 V2000
4.5820 -11.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5764 -12.1126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8734 -10.8706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2765 -12.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2875 -10.8927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7700 -11.7461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1593 -11.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8624 -12.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8789 -10.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1539 -12.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3345 -11.2769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8636 -11.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5973 -9.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3057 -10.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2710 -13.3422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8536 -11.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8569 -13.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5653 -13.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9920 -13.7721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0281 -9.6645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6092 -10.8595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2092 -10.9031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1524 -10.4532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7516 -10.5894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8881 -11.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6079 -10.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8857 -9.6106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 1 1 0
4 2 2 0
5 1 1 0
6 5 1 0
7 3 1 0
8 2 1 0
9 3 1 0
10 7 1 0
11 16 1 0
1 12 1 1
13 14 1 0
14 5 1 0
15 4 1 0
16 12 1 0
17 8 2 0
18 17 1 0
19 15 1 0
14 20 1 6
21 11 1 0
5 22 1 1
3 23 1 1
7 24 1 6
4 6 1 0
7 11 1 0
9 13 2 0
8 10 1 0
18 15 2 0
21 25 1 0
21 26 1 1
26 27 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: 327.42Molecular Weight (Monoisotopic): 327.1834AlogP: 2.37#Rotatable Bonds: 2Polar Surface Area: 52.93Molecular Species: BASEHBA: 4HBD: 2#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 9.70CX Basic pKa: 10.48CX LogP: 1.94CX LogD: -0.05Aromatic Rings: 1Heavy Atoms: 24QED Weighted: 0.82Np Likeness Score: 1.84
References 1. DeGraw JI, Lawson JA, Crase JL, Johnson HL, Ellis M, Uyeno ET, Loew GH, Berkowitz DS.. (1978) Analgesics. 1. Synthesis and analgesic properties of N-sec-alkyl- and N-tert-alkylnormorphines., 21 (5): [PMID:207868 ] [10.1021/jm00203a002 ]