(3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(4-tert-butylphenyl)cyclopentyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide

C34H48N2O2 — CID 67596262

IUPAC(3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(4-tert-butylphenyl)cyclopentyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide
SMILESCC(C)(C)c1ccc(C2(NC(=O)N3C(=O)C=C[C@]4(C)[C@H]5CC[C@]6(C)CCC[C@H]6[C@@H]5CC[C@@H]34)CCCC2)cc1
InChIInChI=1S/C34H48N2O2/c1-31(2,3)23-10-12-24(13-11-23)34(19-6-7-20-34)35-30(38)36-28-15-14-25-26-9-8-18-32(26,4)21-16-27(25)33(28,5)22-17-29(36)37/h10-13,17,22,25-28H,6-9,14-16,18-21H2,1-5H3,(H,35,38)/t25-,26-,27-,28+,32-,33+/m0/s1
InChIKeyQOQAJDGNEBNNBG-HVENGYOASA-N
MW516.77 g/mol
LogP7.86
Rot. Bonds2

About (3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(4-tert-butylphenyl)cyclopentyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide

(3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(4-tert-butylphenyl)cyclopentyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide (PubChem CID 67596262) has the molecular formula C34H48N2O2 and a molecular weight of 516.77 g/mol. Its IUPAC name is (3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(4-tert-butylphenyl)cyclopentyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide.

Molecular Properties

Compound Name(3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(4-tert-butylphenyl)cyclopentyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide
PubChem CID67596262
Molecular FormulaC34H48N2O2
Molecular Weight516.77 g/mol
Exact Mass516.37
IUPAC Name(3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(4-tert-butylphenyl)cyclopentyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide
SMILESCC(C)(C)c1ccc(C2(NC(=O)N3C(=O)C=C[C@]4(C)[C@H]5CC[C@]6(C)CCC[C@H]6[C@@H]5CC[C@@H]34)CCCC2)cc1
InChIInChI=1S/C34H48N2O2/c1-31(2,3)23-10-12-24(13-11-23)34(19-6-7-20-34)35-30(38)36-28-15-14-25-26-9-8-18-32(26,4)21-16-27(25)33(28,5)22-17-29(36)37/h10-13,17,22,25-28H,6-9,14-16,18-21H2,1-5H3,(H,35,38)/t25-,26-,27-,28+,32-,33+/m0/s1
InChIKeyQOQAJDGNEBNNBG-HVENGYOASA-N
XLogP7.86
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.77
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(4-tert-butylphenyl)cyclopentyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide with MolForge

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CID 67568209
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Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(4-tert-butylphenyl)cyclopentyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide?
The IUPAC name of (3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(4-tert-butylphenyl)cyclopentyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide (CID 67596262) is (3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(4-tert-butylphenyl)cyclopentyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide.
What is the SMILES notation for (3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(4-tert-butylphenyl)cyclopentyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide?
The canonical SMILES for (3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(4-tert-butylphenyl)cyclopentyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide is CC(C)(C)c1ccc(C2(NC(=O)N3C(=O)C=C[C@]4(C)[C@H]5CC[C@]6(C)CCC[C@H]6[C@@H]5CC[C@@H]34)CCCC2)cc1.
What is the InChIKey of (3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(4-tert-butylphenyl)cyclopentyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide?
The InChIKey is QOQAJDGNEBNNBG-HVENGYOASA-N. The full InChI is InChI=1S/C34H48N2O2/c1-31(2,3)23-10-12-24(13-11-23)34(19-6-7-20-34)35-30(38)36-28-15-14-25-26-9-8-18-32(26,4)21-16-27(25)33(28,5)22-17-29(36)37/h10-13,17,22,25-28H,6-9,14-16,18-21H2,1-5H3,(H,35,38)/t25-,26-,27-,28+,32-,33+/m0/s1.
What are the key properties of (3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(4-tert-butylphenyl)cyclopentyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide?
(3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(4-tert-butylphenyl)cyclopentyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide has a molecular weight of 516.77 g/mol, XLogP of 7.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(4-tert-butylphenyl)cyclopentyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide is sourced from PubChem (CID 67596262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).