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

C35H40N2O3 — CID 69355651

IUPAC(3aS,3bS,9aR,9bR,11aS)-N-(2-benzoylphenyl)-9a,11a-dimethyl-7-oxo-6-prop-2-enyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
SMILESC=CCN1C(=O)C=C[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(C(=O)Nc3ccccc3C(=O)c3ccccc3)CC[C@@H]12
InChIInChI=1S/C35H40N2O3/c1-4-22-37-30-17-14-24-26-15-16-28(34(26,2)20-18-27(24)35(30,3)21-19-31(37)38)33(40)36-29-13-9-8-12-25(29)32(39)23-10-6-5-7-11-23/h4-13,19,21,24,26-28,30H,1,14-18,20,22H2,2-3H3,(H,36,40)/t24-,26-,27+,28?,30?,34-,35+/m0/s1
InChIKeyNVDDUFKWOZBHSP-XQONFYMPSA-N
MW536.72 g/mol
LogP6.67
Rot. Bonds6

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

(3aS,3bS,9aR,9bR,11aS)-N-(2-benzoylphenyl)-9a,11a-dimethyl-7-oxo-6-prop-2-enyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide (PubChem CID 69355651) has the molecular formula C35H40N2O3 and a molecular weight of 536.72 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-N-(2-benzoylphenyl)-9a,11a-dimethyl-7-oxo-6-prop-2-enyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide.

Molecular Properties

Compound Name(3aS,3bS,9aR,9bR,11aS)-N-(2-benzoylphenyl)-9a,11a-dimethyl-7-oxo-6-prop-2-enyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
PubChem CID69355651
Molecular FormulaC35H40N2O3
Molecular Weight536.72 g/mol
Exact Mass536.30
IUPAC Name(3aS,3bS,9aR,9bR,11aS)-N-(2-benzoylphenyl)-9a,11a-dimethyl-7-oxo-6-prop-2-enyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
SMILESC=CCN1C(=O)C=C[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(C(=O)Nc3ccccc3C(=O)c3ccccc3)CC[C@@H]12
InChIInChI=1S/C35H40N2O3/c1-4-22-37-30-17-14-24-26-15-16-28(34(26,2)20-18-27(24)35(30,3)21-19-31(37)38)33(40)36-29-13-9-8-12-25(29)32(39)23-10-6-5-7-11-23/h4-13,19,21,24,26-28,30H,1,14-18,20,22H2,2-3H3,(H,36,40)/t24-,26-,27+,28?,30?,34-,35+/m0/s1
InChIKeyNVDDUFKWOZBHSP-XQONFYMPSA-N
XLogP6.67
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.72
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bR,11aS)-N-(2-benzoylphenyl)-9a,11a-dimethyl-7-oxo-6-prop-2-enyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?
The IUPAC name of (3aS,3bS,9aR,9bR,11aS)-N-(2-benzoylphenyl)-9a,11a-dimethyl-7-oxo-6-prop-2-enyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide (CID 69355651) is (3aS,3bS,9aR,9bR,11aS)-N-(2-benzoylphenyl)-9a,11a-dimethyl-7-oxo-6-prop-2-enyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide.
What is the SMILES notation for (3aS,3bS,9aR,9bR,11aS)-N-(2-benzoylphenyl)-9a,11a-dimethyl-7-oxo-6-prop-2-enyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?
The canonical SMILES for (3aS,3bS,9aR,9bR,11aS)-N-(2-benzoylphenyl)-9a,11a-dimethyl-7-oxo-6-prop-2-enyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide is C=CCN1C(=O)C=C[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(C(=O)Nc3ccccc3C(=O)c3ccccc3)CC[C@@H]12.
What is the InChIKey of (3aS,3bS,9aR,9bR,11aS)-N-(2-benzoylphenyl)-9a,11a-dimethyl-7-oxo-6-prop-2-enyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?
The InChIKey is NVDDUFKWOZBHSP-XQONFYMPSA-N. The full InChI is InChI=1S/C35H40N2O3/c1-4-22-37-30-17-14-24-26-15-16-28(34(26,2)20-18-27(24)35(30,3)21-19-31(37)38)33(40)36-29-13-9-8-12-25(29)32(39)23-10-6-5-7-11-23/h4-13,19,21,24,26-28,30H,1,14-18,20,22H2,2-3H3,(H,36,40)/t24-,26-,27+,28?,30?,34-,35+/m0/s1.
What are the key properties of (3aS,3bS,9aR,9bR,11aS)-N-(2-benzoylphenyl)-9a,11a-dimethyl-7-oxo-6-prop-2-enyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?
(3aS,3bS,9aR,9bR,11aS)-N-(2-benzoylphenyl)-9a,11a-dimethyl-7-oxo-6-prop-2-enyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide has a molecular weight of 536.72 g/mol, XLogP of 6.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aR,9bR,11aS)-N-(2-benzoylphenyl)-9a,11a-dimethyl-7-oxo-6-prop-2-enyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide is sourced from PubChem (CID 69355651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).