(3aS,3bS,4S,5aR,9aR,9bS,11aS)-N-(1-hydroxy-2-methylpropan-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-4-carboxamide

C23H38N2O3 — CID 70422275

IUPAC(3aS,3bS,4S,5aR,9aR,9bS,11aS)-N-(1-hydroxy-2-methylpropan-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-4-carboxamide
SMILESCC(C)(CO)NC(=O)[C@H]1C[C@H]2NC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)CCC[C@H]3[C@H]12
InChIInChI=1S/C23H38N2O3/c1-21(2,13-26)25-20(28)14-12-17-23(4,11-8-18(27)24-17)16-7-10-22(3)9-5-6-15(22)19(14)16/h14-17,19,26H,5-13H2,1-4H3,(H,24,27)(H,25,28)/t14-,15-,16-,17+,19-,22-,23+/m0/s1
InChIKeyRIURIMKHTIRWNQ-NSRWFMRTSA-N
MW390.57 g/mol
LogP3.01
Rot. Bonds3

About (3aS,3bS,4S,5aR,9aR,9bS,11aS)-N-(1-hydroxy-2-methylpropan-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-4-carboxamide

(3aS,3bS,4S,5aR,9aR,9bS,11aS)-N-(1-hydroxy-2-methylpropan-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-4-carboxamide (PubChem CID 70422275) has the molecular formula C23H38N2O3 and a molecular weight of 390.57 g/mol. Its IUPAC name is (3aS,3bS,4S,5aR,9aR,9bS,11aS)-N-(1-hydroxy-2-methylpropan-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-4-carboxamide.

Molecular Properties

Compound Name(3aS,3bS,4S,5aR,9aR,9bS,11aS)-N-(1-hydroxy-2-methylpropan-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-4-carboxamide
PubChem CID70422275
Molecular FormulaC23H38N2O3
Molecular Weight390.57 g/mol
Exact Mass390.29
IUPAC Name(3aS,3bS,4S,5aR,9aR,9bS,11aS)-N-(1-hydroxy-2-methylpropan-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-4-carboxamide
SMILESCC(C)(CO)NC(=O)[C@H]1C[C@H]2NC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)CCC[C@H]3[C@H]12
InChIInChI=1S/C23H38N2O3/c1-21(2,13-26)25-20(28)14-12-17-23(4,11-8-18(27)24-17)16-7-10-22(3)9-5-6-15(22)19(14)16/h14-17,19,26H,5-13H2,1-4H3,(H,24,27)(H,25,28)/t14-,15-,16-,17+,19-,22-,23+/m0/s1
InChIKeyRIURIMKHTIRWNQ-NSRWFMRTSA-N
XLogP3.01
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.57
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3aS,3bS,4S,5aR,9aR,9bS,11aS)-N-(1-hydroxy-2-methylpropan-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-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,4S,5aR,9aR,9bS,11aS)-N-(1-hydroxy-2-methylpropan-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-4-carboxamide?
The IUPAC name of (3aS,3bS,4S,5aR,9aR,9bS,11aS)-N-(1-hydroxy-2-methylpropan-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-4-carboxamide (CID 70422275) is (3aS,3bS,4S,5aR,9aR,9bS,11aS)-N-(1-hydroxy-2-methylpropan-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-4-carboxamide.
What is the SMILES notation for (3aS,3bS,4S,5aR,9aR,9bS,11aS)-N-(1-hydroxy-2-methylpropan-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-4-carboxamide?
The canonical SMILES for (3aS,3bS,4S,5aR,9aR,9bS,11aS)-N-(1-hydroxy-2-methylpropan-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-4-carboxamide is CC(C)(CO)NC(=O)[C@H]1C[C@H]2NC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)CCC[C@H]3[C@H]12.
What is the InChIKey of (3aS,3bS,4S,5aR,9aR,9bS,11aS)-N-(1-hydroxy-2-methylpropan-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-4-carboxamide?
The InChIKey is RIURIMKHTIRWNQ-NSRWFMRTSA-N. The full InChI is InChI=1S/C23H38N2O3/c1-21(2,13-26)25-20(28)14-12-17-23(4,11-8-18(27)24-17)16-7-10-22(3)9-5-6-15(22)19(14)16/h14-17,19,26H,5-13H2,1-4H3,(H,24,27)(H,25,28)/t14-,15-,16-,17+,19-,22-,23+/m0/s1.
What are the key properties of (3aS,3bS,4S,5aR,9aR,9bS,11aS)-N-(1-hydroxy-2-methylpropan-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-4-carboxamide?
(3aS,3bS,4S,5aR,9aR,9bS,11aS)-N-(1-hydroxy-2-methylpropan-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-4-carboxamide has a molecular weight of 390.57 g/mol, XLogP of 3.01, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,4S,5aR,9aR,9bS,11aS)-N-(1-hydroxy-2-methylpropan-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-4-carboxamide is sourced from PubChem (CID 70422275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).