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

C33H40N2O3 — CID 57036180

IUPAC(3aS,3bS,9aR,9bR,11aS)-N-[(4-methoxyphenyl)-phenylmethyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide
SMILESCOc1ccc(C(NC(=O)C2C[C@@]3(C)C(=CC[C@@H]4[C@H]3CC[C@]3(C)CCC[C@@H]43)NC2=O)c2ccccc2)cc1
InChIInChI=1S/C33H40N2O3/c1-32-18-7-10-26(32)24-15-16-28-33(2,27(24)17-19-32)20-25(30(36)34-28)31(37)35-29(21-8-5-4-6-9-21)22-11-13-23(38-3)14-12-22/h4-6,8-9,11-14,16,24-27,29H,7,10,15,17-20H2,1-3H3,(H,34,36)(H,35,37)/t24-,25?,26-,27+,29?,32-,33+/m0/s1
InChIKeyXZAHDAKFKUZFRX-DKDQWGDHSA-N
MW512.69 g/mol
LogP6.16
Rot. Bonds5

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

(3aS,3bS,9aR,9bR,11aS)-N-[(4-methoxyphenyl)-phenylmethyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide (PubChem CID 57036180) has the molecular formula C33H40N2O3 and a molecular weight of 512.69 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-N-[(4-methoxyphenyl)-phenylmethyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide.

Molecular Properties

Compound Name(3aS,3bS,9aR,9bR,11aS)-N-[(4-methoxyphenyl)-phenylmethyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide
PubChem CID57036180
Molecular FormulaC33H40N2O3
Molecular Weight512.69 g/mol
Exact Mass512.30
IUPAC Name(3aS,3bS,9aR,9bR,11aS)-N-[(4-methoxyphenyl)-phenylmethyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide
SMILESCOc1ccc(C(NC(=O)C2C[C@@]3(C)C(=CC[C@@H]4[C@H]3CC[C@]3(C)CCC[C@@H]43)NC2=O)c2ccccc2)cc1
InChIInChI=1S/C33H40N2O3/c1-32-18-7-10-26(32)24-15-16-28-33(2,27(24)17-19-32)20-25(30(36)34-28)31(37)35-29(21-8-5-4-6-9-21)22-11-13-23(38-3)14-12-22/h4-6,8-9,11-14,16,24-27,29H,7,10,15,17-20H2,1-3H3,(H,34,36)(H,35,37)/t24-,25?,26-,27+,29?,32-,33+/m0/s1
InChIKeyXZAHDAKFKUZFRX-DKDQWGDHSA-N
XLogP6.16
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.69
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (3aS,3bS,9aR,9bR,11aS)-N-[(4-methoxyphenyl)-phenylmethyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,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,9aR,9bR,11aS)-N-[(4-methoxyphenyl)-phenylmethyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide?
The IUPAC name of (3aS,3bS,9aR,9bR,11aS)-N-[(4-methoxyphenyl)-phenylmethyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide (CID 57036180) is (3aS,3bS,9aR,9bR,11aS)-N-[(4-methoxyphenyl)-phenylmethyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide.
What is the SMILES notation for (3aS,3bS,9aR,9bR,11aS)-N-[(4-methoxyphenyl)-phenylmethyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide?
The canonical SMILES for (3aS,3bS,9aR,9bR,11aS)-N-[(4-methoxyphenyl)-phenylmethyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide is COc1ccc(C(NC(=O)C2C[C@@]3(C)C(=CC[C@@H]4[C@H]3CC[C@]3(C)CCC[C@@H]43)NC2=O)c2ccccc2)cc1.
What is the InChIKey of (3aS,3bS,9aR,9bR,11aS)-N-[(4-methoxyphenyl)-phenylmethyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide?
The InChIKey is XZAHDAKFKUZFRX-DKDQWGDHSA-N. The full InChI is InChI=1S/C33H40N2O3/c1-32-18-7-10-26(32)24-15-16-28-33(2,27(24)17-19-32)20-25(30(36)34-28)31(37)35-29(21-8-5-4-6-9-21)22-11-13-23(38-3)14-12-22/h4-6,8-9,11-14,16,24-27,29H,7,10,15,17-20H2,1-3H3,(H,34,36)(H,35,37)/t24-,25?,26-,27+,29?,32-,33+/m0/s1.
What are the key properties of (3aS,3bS,9aR,9bR,11aS)-N-[(4-methoxyphenyl)-phenylmethyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide?
(3aS,3bS,9aR,9bR,11aS)-N-[(4-methoxyphenyl)-phenylmethyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide has a molecular weight of 512.69 g/mol, XLogP of 6.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aR,9bR,11aS)-N-[(4-methoxyphenyl)-phenylmethyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide is sourced from PubChem (CID 57036180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).