[(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] N-(2-thiophen-2-ylpropan-2-yl)carbamate

C26H38N2O3S — CID 67750853

IUPAC[(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] N-(2-thiophen-2-ylpropan-2-yl)carbamate
SMILESCC(C)(NC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)c1cccs1
InChIInChI=1S/C26H38N2O3S/c1-24(2,21-6-5-15-32-21)28-23(30)31-20-10-8-17-16-7-9-19-25(3,14-12-22(29)27-19)18(16)11-13-26(17,20)4/h5-6,15-20H,7-14H2,1-4H3,(H,27,29)(H,28,30)/t16-,17-,18-,19+,20-,25+,26-/m0/s1
InChIKeyPWHUKCOAGOBRMY-GKPMLRHWSA-N
MW458.67 g/mol
LogP5.60
Rot. Bonds3

About [(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] N-(2-thiophen-2-ylpropan-2-yl)carbamate

[(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] N-(2-thiophen-2-ylpropan-2-yl)carbamate (PubChem CID 67750853) has the molecular formula C26H38N2O3S and a molecular weight of 458.67 g/mol. Its IUPAC name is [(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] N-(2-thiophen-2-ylpropan-2-yl)carbamate.

Molecular Properties

Compound Name[(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] N-(2-thiophen-2-ylpropan-2-yl)carbamate
PubChem CID67750853
Molecular FormulaC26H38N2O3S
Molecular Weight458.67 g/mol
Exact Mass458.26
IUPAC Name[(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] N-(2-thiophen-2-ylpropan-2-yl)carbamate
SMILESCC(C)(NC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)c1cccs1
InChIInChI=1S/C26H38N2O3S/c1-24(2,21-6-5-15-32-21)28-23(30)31-20-10-8-17-16-7-9-19-25(3,14-12-22(29)27-19)18(16)11-13-26(17,20)4/h5-6,15-20H,7-14H2,1-4H3,(H,27,29)(H,28,30)/t16-,17-,18-,19+,20-,25+,26-/m0/s1
InChIKeyPWHUKCOAGOBRMY-GKPMLRHWSA-N
XLogP5.60
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.67
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(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] N-(2-thiophen-2-ylpropan-2-yl)carbamate with MolForge

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Related Compounds

[(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
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
[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl] N-[2-(furan-2-yl)propan-2-yl]carbamate
CID 67750821
(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
(1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(E)-2-thiophen-2-ylethenyl]-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
CID 67619317
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
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
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
(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
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-tert-butyl-N-(tert-butylcarbamoyl)-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 67794497
benzyl N-[2-[(1R,3aS,3bS,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]propyl]carbamate
CID 70269255

Frequently Asked Questions

What is the IUPAC name of [(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] N-(2-thiophen-2-ylpropan-2-yl)carbamate?
The IUPAC name of [(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] N-(2-thiophen-2-ylpropan-2-yl)carbamate (CID 67750853) is [(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] N-(2-thiophen-2-ylpropan-2-yl)carbamate.
What is the SMILES notation for [(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] N-(2-thiophen-2-ylpropan-2-yl)carbamate?
The canonical SMILES for [(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] N-(2-thiophen-2-ylpropan-2-yl)carbamate is CC(C)(NC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)c1cccs1.
What is the InChIKey of [(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] N-(2-thiophen-2-ylpropan-2-yl)carbamate?
The InChIKey is PWHUKCOAGOBRMY-GKPMLRHWSA-N. The full InChI is InChI=1S/C26H38N2O3S/c1-24(2,21-6-5-15-32-21)28-23(30)31-20-10-8-17-16-7-9-19-25(3,14-12-22(29)27-19)18(16)11-13-26(17,20)4/h5-6,15-20H,7-14H2,1-4H3,(H,27,29)(H,28,30)/t16-,17-,18-,19+,20-,25+,26-/m0/s1.
What are the key properties of [(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] N-(2-thiophen-2-ylpropan-2-yl)carbamate?
[(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] N-(2-thiophen-2-ylpropan-2-yl)carbamate has a molecular weight of 458.67 g/mol, XLogP of 5.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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] N-(2-thiophen-2-ylpropan-2-yl)carbamate is sourced from PubChem (CID 67750853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).