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

C23H36N2O2 — CID 142132828

IUPAC(1S,3bS,9aR,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,5a,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
SMILESCC(C)(C)NC(=O)[C@H]1CCC2[C@@H]3C=CC4NC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h6,9,14-18H,7-8,10-13H2,1-5H3,(H,24,26)(H,25,27)/t14-,15?,16?,17+,18?,22-,23+/m0/s1
InChIKeyXHIKSZYKYLCJHH-UDOHWUOLSA-N
MW372.55 g/mol
LogP3.81
Rot. Bonds1

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

(1S,3bS,9aR,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,5a,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide (PubChem CID 142132828) has the molecular formula C23H36N2O2 and a molecular weight of 372.55 g/mol. Its IUPAC name is (1S,3bS,9aR,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,5a,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide.

Molecular Properties

Compound Name(1S,3bS,9aR,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,5a,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
PubChem CID142132828
Molecular FormulaC23H36N2O2
Molecular Weight372.55 g/mol
Exact Mass372.28
IUPAC Name(1S,3bS,9aR,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,5a,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
SMILESCC(C)(C)NC(=O)[C@H]1CCC2[C@@H]3C=CC4NC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h6,9,14-18H,7-8,10-13H2,1-5H3,(H,24,26)(H,25,27)/t14-,15?,16?,17+,18?,22-,23+/m0/s1
InChIKeyXHIKSZYKYLCJHH-UDOHWUOLSA-N
XLogP3.81
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.55
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Related Compounds

(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
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]thiochromene-1-carboxamide
CID 15454247
(1S,2S,11S,12S,15S,16S)-N-tert-butyl-2,16-dimethyl-6-oxo-9-azapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-15-carboxamide
CID 54580380
(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
(1S,3aR,3bS,5aR,9aR,9bR,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 11869650
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,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
(1S,3aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,6,8,9,9b,10,11-decahydroindeno[5,4-f]quinoline-1-carboxamide
CID 15225999
(8S,9S,10R,13S,14S,17S)-4-amino-N-tert-butyl-7,10,13-trimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 67753405
(3aS,3bS,9aR,9bR,11aS)-N-tert-butyl-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 67669154
(8S,9S,10R,13S,14S)-4-bromo-N-tert-butyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 140979414
methyl (8S,9S,10R,13S,14S,17S)-17-(tert-butylcarbamoyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
CID 10938569

Frequently Asked Questions

What is the IUPAC name of (1S,3bS,9aR,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,5a,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide?
The IUPAC name of (1S,3bS,9aR,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,5a,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide (CID 142132828) is (1S,3bS,9aR,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,5a,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide.
What is the SMILES notation for (1S,3bS,9aR,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,5a,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide?
The canonical SMILES for (1S,3bS,9aR,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,5a,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide is CC(C)(C)NC(=O)[C@H]1CCC2[C@@H]3C=CC4NC(=O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (1S,3bS,9aR,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,5a,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide?
The InChIKey is XHIKSZYKYLCJHH-UDOHWUOLSA-N. The full InChI is InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h6,9,14-18H,7-8,10-13H2,1-5H3,(H,24,26)(H,25,27)/t14-,15?,16?,17+,18?,22-,23+/m0/s1.
What are the key properties of (1S,3bS,9aR,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,5a,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide?
(1S,3bS,9aR,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,5a,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide has a molecular weight of 372.55 g/mol, XLogP of 3.81, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3bS,9aR,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,5a,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide is sourced from PubChem (CID 142132828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).