(3aS,3bS,9aS,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-[1,1,1-trifluoro-2-(4-methylphenyl)propan-2-yl]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide

C29H37F3N2O2 — CID 57064812

IUPAC(3aS,3bS,9aS,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-[1,1,1-trifluoro-2-(4-methylphenyl)propan-2-yl]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide
SMILESCc1ccc(C(C)(NC(=O)C2=C[C@@]3(C)C(CC[C@@H]4[C@H]3CC[C@]3(C)CCC[C@@H]43)NC2=O)C(F)(F)F)cc1
InChIInChI=1S/C29H37F3N2O2/c1-17-7-9-18(10-8-17)28(4,29(30,31)32)34-25(36)20-16-27(3)22-13-15-26(2)14-5-6-21(26)19(22)11-12-23(27)33-24(20)35/h7-10,16,19,21-23H,5-6,11-15H2,1-4H3,(H,33,35)(H,34,36)/t19-,21-,22+,23?,26-,27+,28?/m0/s1
InChIKeyWEHJNPCPQOCMSR-LMGJQIDJSA-N
MW502.62 g/mol
LogP5.95
Rot. Bonds3

About (3aS,3bS,9aS,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-[1,1,1-trifluoro-2-(4-methylphenyl)propan-2-yl]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide

(3aS,3bS,9aS,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-[1,1,1-trifluoro-2-(4-methylphenyl)propan-2-yl]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide (PubChem CID 57064812) has the molecular formula C29H37F3N2O2 and a molecular weight of 502.62 g/mol. Its IUPAC name is (3aS,3bS,9aS,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-[1,1,1-trifluoro-2-(4-methylphenyl)propan-2-yl]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide.

Molecular Properties

Compound Name(3aS,3bS,9aS,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-[1,1,1-trifluoro-2-(4-methylphenyl)propan-2-yl]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide
PubChem CID57064812
Molecular FormulaC29H37F3N2O2
Molecular Weight502.62 g/mol
Exact Mass502.28
IUPAC Name(3aS,3bS,9aS,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-[1,1,1-trifluoro-2-(4-methylphenyl)propan-2-yl]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide
SMILESCc1ccc(C(C)(NC(=O)C2=C[C@@]3(C)C(CC[C@@H]4[C@H]3CC[C@]3(C)CCC[C@@H]43)NC2=O)C(F)(F)F)cc1
InChIInChI=1S/C29H37F3N2O2/c1-17-7-9-18(10-8-17)28(4,29(30,31)32)34-25(36)20-16-27(3)22-13-15-26(2)14-5-6-21(26)19(22)11-12-23(27)33-24(20)35/h7-10,16,19,21-23H,5-6,11-15H2,1-4H3,(H,33,35)(H,34,36)/t19-,21-,22+,23?,26-,27+,28?/m0/s1
InChIKeyWEHJNPCPQOCMSR-LMGJQIDJSA-N
XLogP5.95
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (3aS,3bS,9aS,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-[1,1,1-trifluoro-2-(4-methylphenyl)propan-2-yl]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aS,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-[1,1,1-trifluoro-2-(4-methylphenyl)propan-2-yl]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide?
The IUPAC name of (3aS,3bS,9aS,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-[1,1,1-trifluoro-2-(4-methylphenyl)propan-2-yl]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide (CID 57064812) is (3aS,3bS,9aS,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-[1,1,1-trifluoro-2-(4-methylphenyl)propan-2-yl]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide.
What is the SMILES notation for (3aS,3bS,9aS,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-[1,1,1-trifluoro-2-(4-methylphenyl)propan-2-yl]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide?
The canonical SMILES for (3aS,3bS,9aS,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-[1,1,1-trifluoro-2-(4-methylphenyl)propan-2-yl]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide is Cc1ccc(C(C)(NC(=O)C2=C[C@@]3(C)C(CC[C@@H]4[C@H]3CC[C@]3(C)CCC[C@@H]43)NC2=O)C(F)(F)F)cc1.
What is the InChIKey of (3aS,3bS,9aS,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-[1,1,1-trifluoro-2-(4-methylphenyl)propan-2-yl]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide?
The InChIKey is WEHJNPCPQOCMSR-LMGJQIDJSA-N. The full InChI is InChI=1S/C29H37F3N2O2/c1-17-7-9-18(10-8-17)28(4,29(30,31)32)34-25(36)20-16-27(3)22-13-15-26(2)14-5-6-21(26)19(22)11-12-23(27)33-24(20)35/h7-10,16,19,21-23H,5-6,11-15H2,1-4H3,(H,33,35)(H,34,36)/t19-,21-,22+,23?,26-,27+,28?/m0/s1.
What are the key properties of (3aS,3bS,9aS,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-[1,1,1-trifluoro-2-(4-methylphenyl)propan-2-yl]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide?
(3aS,3bS,9aS,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-[1,1,1-trifluoro-2-(4-methylphenyl)propan-2-yl]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide has a molecular weight of 502.62 g/mol, XLogP of 5.95, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aS,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-[1,1,1-trifluoro-2-(4-methylphenyl)propan-2-yl]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide is sourced from PubChem (CID 57064812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).