3-[(1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl]-N-(4-acetylphenyl)propanamide

C29H40N2O3 — CID 67675964

IUPAC3-[(1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl]-N-(4-acetylphenyl)propanamide
SMILESCC(=O)c1ccc(NC(=O)CC[C@H]2CC[C@H]3[C@@H]4CCC5NC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1
InChIInChI=1S/C29H40N2O3/c1-18(32)19-4-8-21(9-5-19)30-26(33)13-7-20-6-11-23-22-10-12-25-29(3,17-15-27(34)31-25)24(22)14-16-28(20,23)2/h4-5,8-9,20,22-25H,6-7,10-17H2,1-3H3,(H,30,33)(H,31,34)/t20-,22+,23+,24+,25?,28-,29-/m1/s1
InChIKeyJHFIWFGUGFWYOC-JOZFNFHGSA-N
MW464.65 g/mol
LogP5.75
Rot. Bonds5

About 3-[(1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl]-N-(4-acetylphenyl)propanamide

3-[(1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl]-N-(4-acetylphenyl)propanamide (PubChem CID 67675964) has the molecular formula C29H40N2O3 and a molecular weight of 464.65 g/mol. Its IUPAC name is 3-[(1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl]-N-(4-acetylphenyl)propanamide.

Molecular Properties

Compound Name3-[(1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl]-N-(4-acetylphenyl)propanamide
PubChem CID67675964
Molecular FormulaC29H40N2O3
Molecular Weight464.65 g/mol
Exact Mass464.30
IUPAC Name3-[(1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl]-N-(4-acetylphenyl)propanamide
SMILESCC(=O)c1ccc(NC(=O)CC[C@H]2CC[C@H]3[C@@H]4CCC5NC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1
InChIInChI=1S/C29H40N2O3/c1-18(32)19-4-8-21(9-5-19)30-26(33)13-7-20-6-11-23-22-10-12-25-29(3,17-15-27(34)31-25)24(22)14-16-28(20,23)2/h4-5,8-9,20,22-25H,6-7,10-17H2,1-3H3,(H,30,33)(H,31,34)/t20-,22+,23+,24+,25?,28-,29-/m1/s1
InChIKeyJHFIWFGUGFWYOC-JOZFNFHGSA-N
XLogP5.75
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.65
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl]-N-(4-acetylphenyl)propanamide with MolForge

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Related Compounds

2-[[(3aS,3bR,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]quinolin-1-yl]oxy]-N-(4-acetylphenyl)acetamide
CID 57142844
methyl 4-[(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]benzoate
CID 21470189
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
3-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-pyridin-4-ylpropanamide
CID 57199183
3-[(1R,3aS,3bS,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-pyridin-4-ylpropanamide
CID 67674802
(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-[[(1S,3aS,3bR,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]quinolin-1-yl]oxy]acetic acid
CID 86751697
(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
N,N-diethyl-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 13391386
[(1S,3aS,3bR,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]quinolin-1-yl] hydrogen carbonate
CID 69022399
ethyl 2-[[(1S,3aS,3bR,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]quinolin-1-yl]oxy]acetate
CID 15838317

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl]-N-(4-acetylphenyl)propanamide?
The IUPAC name of 3-[(1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl]-N-(4-acetylphenyl)propanamide (CID 67675964) is 3-[(1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl]-N-(4-acetylphenyl)propanamide.
What is the SMILES notation for 3-[(1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl]-N-(4-acetylphenyl)propanamide?
The canonical SMILES for 3-[(1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl]-N-(4-acetylphenyl)propanamide is CC(=O)c1ccc(NC(=O)CC[C@H]2CC[C@H]3[C@@H]4CCC5NC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1.
What is the InChIKey of 3-[(1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl]-N-(4-acetylphenyl)propanamide?
The InChIKey is JHFIWFGUGFWYOC-JOZFNFHGSA-N. The full InChI is InChI=1S/C29H40N2O3/c1-18(32)19-4-8-21(9-5-19)30-26(33)13-7-20-6-11-23-22-10-12-25-29(3,17-15-27(34)31-25)24(22)14-16-28(20,23)2/h4-5,8-9,20,22-25H,6-7,10-17H2,1-3H3,(H,30,33)(H,31,34)/t20-,22+,23+,24+,25?,28-,29-/m1/s1.
What are the key properties of 3-[(1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl]-N-(4-acetylphenyl)propanamide?
3-[(1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl]-N-(4-acetylphenyl)propanamide has a molecular weight of 464.65 g/mol, XLogP of 5.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl]-N-(4-acetylphenyl)propanamide is sourced from PubChem (CID 67675964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).