(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N',N'-diphenyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carbohydrazide

C31H39N3O2 — CID 57323884

IUPAC(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N',N'-diphenyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carbohydrazide
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3NC(=O)C(C(=O)NN(c4ccccc4)c4ccccc4)C[C@]3(C)[C@@H]1CC2
InChIInChI=1S/C31H39N3O2/c1-30-18-9-14-25(30)23-15-16-27-31(2,26(23)17-19-30)20-24(28(35)32-27)29(36)33-34(21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-8,10-13,23-27H,9,14-20H2,1-2H3,(H,32,35)(H,33,36)/t23-,24?,25-,26+,27?,30-,31+/m0/s1
InChIKeyUFJWHYPQJBGHKI-UKGGYTSNSA-N
MW485.67 g/mol
LogP5.99
Rot. Bonds4

About (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N',N'-diphenyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carbohydrazide

(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N',N'-diphenyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carbohydrazide (PubChem CID 57323884) has the molecular formula C31H39N3O2 and a molecular weight of 485.67 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N',N'-diphenyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carbohydrazide.

Molecular Properties

Compound Name(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N',N'-diphenyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carbohydrazide
PubChem CID57323884
Molecular FormulaC31H39N3O2
Molecular Weight485.67 g/mol
Exact Mass485.30
IUPAC Name(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N',N'-diphenyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carbohydrazide
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3NC(=O)C(C(=O)NN(c4ccccc4)c4ccccc4)C[C@]3(C)[C@@H]1CC2
InChIInChI=1S/C31H39N3O2/c1-30-18-9-14-25(30)23-15-16-27-31(2,26(23)17-19-30)20-24(28(35)32-27)29(36)33-34(21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-8,10-13,23-27H,9,14-20H2,1-2H3,(H,32,35)(H,33,36)/t23-,24?,25-,26+,27?,30-,31+/m0/s1
InChIKeyUFJWHYPQJBGHKI-UKGGYTSNSA-N
XLogP5.99
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.67
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N',N'-diphenyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carbohydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,3bS,9aR,9bR,11aS)-N-(1-adamantyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide
CID 57227837
(3aS,3bS,9aR,9bR,11aS)-N-(4-cyanophenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide
CID 57062634
(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-(2,4,4-trimethylpentan-2-yl)-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide
CID 57325083
(3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-8-silyloxy-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
CID 173319901
(3aS,3bS,9aR,9bR,11aS)-N-[3-(difluoromethylidene)heptan-2-yl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide
CID 57189322
(3aS,3bS,9aR,9bR,11aS)-8-iodo-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8-carboxylic acid
CID 57110909
(3aS,3bS,9aR,9bR,11aS)-N-benzhydryl-6-ethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8-carboxamide
CID 57024100
(3aS,3bS,9aR,9bR,11aS)-4,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxylic acid
CID 57285128
benzoic acid;(8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 174789546
(3aS,3bS,9aS,9bR,11aS)-N-(2-hydroxyphenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide
CID 57073280
(3aS,3bS,9aS,9bR,11aS)-N,N-dibenzyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide
CID 57043120
(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-8-(trifluoromethylsulfinyl)-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8-carboxylic acid
CID 57260426

Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N',N'-diphenyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carbohydrazide?
The IUPAC name of (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N',N'-diphenyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carbohydrazide (CID 57323884) is (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N',N'-diphenyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carbohydrazide.
What is the SMILES notation for (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N',N'-diphenyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carbohydrazide?
The canonical SMILES for (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N',N'-diphenyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carbohydrazide is C[C@@]12CCC[C@H]1[C@@H]1CCC3NC(=O)C(C(=O)NN(c4ccccc4)c4ccccc4)C[C@]3(C)[C@@H]1CC2.
What is the InChIKey of (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N',N'-diphenyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carbohydrazide?
The InChIKey is UFJWHYPQJBGHKI-UKGGYTSNSA-N. The full InChI is InChI=1S/C31H39N3O2/c1-30-18-9-14-25(30)23-15-16-27-31(2,26(23)17-19-30)20-24(28(35)32-27)29(36)33-34(21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-8,10-13,23-27H,9,14-20H2,1-2H3,(H,32,35)(H,33,36)/t23-,24?,25-,26+,27?,30-,31+/m0/s1.
What are the key properties of (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N',N'-diphenyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carbohydrazide?
(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N',N'-diphenyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carbohydrazide has a molecular weight of 485.67 g/mol, XLogP of 5.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N',N'-diphenyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carbohydrazide is sourced from PubChem (CID 57323884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).