(1S,3aS,3bS,5aR,9aR,9bS,10S,11aS)-N-benzhydryl-10-hydroxy-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide

C32H40N2O3 — CID 10767721

IUPAC(1S,3aS,3bS,5aR,9aR,9bS,10S,11aS)-N-benzhydryl-10-hydroxy-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide
SMILESC[C@]12CCC(=O)N[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)CC[C@@H]12
InChIInChI=1S/C32H40N2O3/c1-31-18-17-27(36)33-26(31)16-13-22-23-14-15-24(32(23,2)19-25(35)28(22)31)30(37)34-29(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,22-26,28-29,35H,13-19H2,1-2H3,(H,33,36)(H,34,37)/t22-,23-,24+,25-,26+,28+,31-,32-/m0/s1
InChIKeyNBMVQTJJMKVSKE-MCULKBELSA-N
MW500.68 g/mol
LogP5.00
Rot. Bonds4

About (1S,3aS,3bS,5aR,9aR,9bS,10S,11aS)-N-benzhydryl-10-hydroxy-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide

(1S,3aS,3bS,5aR,9aR,9bS,10S,11aS)-N-benzhydryl-10-hydroxy-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide (PubChem CID 10767721) has the molecular formula C32H40N2O3 and a molecular weight of 500.68 g/mol. Its IUPAC name is (1S,3aS,3bS,5aR,9aR,9bS,10S,11aS)-N-benzhydryl-10-hydroxy-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide.

Molecular Properties

Compound Name(1S,3aS,3bS,5aR,9aR,9bS,10S,11aS)-N-benzhydryl-10-hydroxy-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide
PubChem CID10767721
Molecular FormulaC32H40N2O3
Molecular Weight500.68 g/mol
Exact Mass500.30
IUPAC Name(1S,3aS,3bS,5aR,9aR,9bS,10S,11aS)-N-benzhydryl-10-hydroxy-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide
SMILESC[C@]12CCC(=O)N[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)CC[C@@H]12
InChIInChI=1S/C32H40N2O3/c1-31-18-17-27(36)33-26(31)16-13-22-23-14-15-24(32(23,2)19-25(35)28(22)31)30(37)34-29(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,22-26,28-29,35H,13-19H2,1-2H3,(H,33,36)(H,34,37)/t22-,23-,24+,25-,26+,28+,31-,32-/m0/s1
InChIKeyNBMVQTJJMKVSKE-MCULKBELSA-N
XLogP5.00
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.68
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (1S,3aS,3bS,5aR,9aR,9bS,10S,11aS)-N-benzhydryl-10-hydroxy-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide with MolForge

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Related Compounds

(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-[2-(4-methylphenyl)-1-phenylethyl]-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 67750876
methyl (2S)-2-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carbonyl]amino]-3-phenylpropanoate
CID 10994470
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 71221116
N,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 23555874
2-[4-[[(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carbonyl]amino]phenyl]acetic acid
CID 70182701
phenyl (1R,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxylate
CID 71502706
(1R,3aR,3bS,5aS,9aR,9bS,11aR)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 124748771
(3aS,3bS,9aR,9bR,11aS)-N-benzyl-9a,11a-dimethyl-7-oxo-N-propan-2-yl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 67750639
(5S,10S,11R,13S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 146293030
(8S,9S,13S,14S)-17-(benzhydrylcarbamoyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid
CID 54134543
(3aS,3bS,9aR,9bR,11aS)-1-(3,3-diphenylpropyl)-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinoline-1-carboxamide
CID 67750872
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(2-aminobenzoyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
CID 57245814

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,3bS,5aR,9aR,9bS,10S,11aS)-N-benzhydryl-10-hydroxy-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide?
The IUPAC name of (1S,3aS,3bS,5aR,9aR,9bS,10S,11aS)-N-benzhydryl-10-hydroxy-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide (CID 10767721) is (1S,3aS,3bS,5aR,9aR,9bS,10S,11aS)-N-benzhydryl-10-hydroxy-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide.
What is the SMILES notation for (1S,3aS,3bS,5aR,9aR,9bS,10S,11aS)-N-benzhydryl-10-hydroxy-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide?
The canonical SMILES for (1S,3aS,3bS,5aR,9aR,9bS,10S,11aS)-N-benzhydryl-10-hydroxy-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide is C[C@]12CCC(=O)N[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)CC[C@@H]12.
What is the InChIKey of (1S,3aS,3bS,5aR,9aR,9bS,10S,11aS)-N-benzhydryl-10-hydroxy-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide?
The InChIKey is NBMVQTJJMKVSKE-MCULKBELSA-N. The full InChI is InChI=1S/C32H40N2O3/c1-31-18-17-27(36)33-26(31)16-13-22-23-14-15-24(32(23,2)19-25(35)28(22)31)30(37)34-29(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,22-26,28-29,35H,13-19H2,1-2H3,(H,33,36)(H,34,37)/t22-,23-,24+,25-,26+,28+,31-,32-/m0/s1.
What are the key properties of (1S,3aS,3bS,5aR,9aR,9bS,10S,11aS)-N-benzhydryl-10-hydroxy-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide?
(1S,3aS,3bS,5aR,9aR,9bS,10S,11aS)-N-benzhydryl-10-hydroxy-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide has a molecular weight of 500.68 g/mol, XLogP of 5.00, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,3bS,5aR,9aR,9bS,10S,11aS)-N-benzhydryl-10-hydroxy-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide is sourced from PubChem (CID 10767721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).