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

C34H42N2O4 — CID 57201034

IUPAC(3aS,3bS,9aS,9bR,11aS)-N-[bis(4-methoxyphenyl)methyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide
SMILESCOc1ccc(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)c2ccc(OC)cc2)cc1
InChIInChI=1S/C34H42N2O4/c1-33-18-5-6-27(33)25-15-16-29-34(2,28(25)17-19-33)20-26(31(37)35-29)32(38)36-30(21-7-11-23(39-3)12-8-21)22-9-13-24(40-4)14-10-22/h7-14,20,25,27-30H,5-6,15-19H2,1-4H3,(H,35,37)(H,36,38)/t25-,27-,28+,29?,33-,34+/m0/s1
InChIKeyCUHLCQCBGAEGHO-CMBGVTRISA-N
MW542.72 g/mol
LogP5.97
Rot. Bonds6

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

(3aS,3bS,9aS,9bR,11aS)-N-[bis(4-methoxyphenyl)methyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide (PubChem CID 57201034) has the molecular formula C34H42N2O4 and a molecular weight of 542.72 g/mol. Its IUPAC name is (3aS,3bS,9aS,9bR,11aS)-N-[bis(4-methoxyphenyl)methyl]-9a,11a-dimethyl-7-oxo-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)-N-[bis(4-methoxyphenyl)methyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide
PubChem CID57201034
Molecular FormulaC34H42N2O4
Molecular Weight542.72 g/mol
Exact Mass542.31
IUPAC Name(3aS,3bS,9aS,9bR,11aS)-N-[bis(4-methoxyphenyl)methyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide
SMILESCOc1ccc(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)c2ccc(OC)cc2)cc1
InChIInChI=1S/C34H42N2O4/c1-33-18-5-6-27(33)25-15-16-29-34(2,28(25)17-19-33)20-26(31(37)35-29)32(38)36-30(21-7-11-23(39-3)12-8-21)22-9-13-24(40-4)14-10-22/h7-14,20,25,27-30H,5-6,15-19H2,1-4H3,(H,35,37)(H,36,38)/t25-,27-,28+,29?,33-,34+/m0/s1
InChIKeyCUHLCQCBGAEGHO-CMBGVTRISA-N
XLogP5.97
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.72
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,3bS,9aS,9bR,11aS)-N-[bis(4-methoxyphenyl)methyl]-9a,11a-dimethyl-7-oxo-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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Related Compounds

(3aS,3bS,9aS,9bR,11aS)-N-(2-hydroxyphenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide
CID 57073280
(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
(1R,2S,10S,11S,15S)-2,15-dimethyl-6-azapentacyclo[8.7.0.02,7.04,14.011,15]heptadec-3-en-5-one;2-(4-methoxyphenyl)acetamide
CID 67481088
(3aS,3bS,9aS,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-N-(2-phenylpropyl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide
CID 90927141
(3aS,3bS,9aR,9bR,11aS)-N-[2-(4-methoxyphenyl)-1-phenylethyl]-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 67750495
(3aS,3bS,9aS,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-N-(3-phenylpropyl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide
CID 91344679
2-[(4-methoxyphenyl)methylidene]-4,4,10,13-tetramethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 4119150
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CID 57024100
(3aS,3bS,9aS,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-N-pyridin-3-yl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide
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CID 173319901
(3aS,3bS,9aS,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-9-carboxylic acid
CID 70396435
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CID 126423150

Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aS,9bR,11aS)-N-[bis(4-methoxyphenyl)methyl]-9a,11a-dimethyl-7-oxo-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)-N-[bis(4-methoxyphenyl)methyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide (CID 57201034) is (3aS,3bS,9aS,9bR,11aS)-N-[bis(4-methoxyphenyl)methyl]-9a,11a-dimethyl-7-oxo-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)-N-[bis(4-methoxyphenyl)methyl]-9a,11a-dimethyl-7-oxo-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)-N-[bis(4-methoxyphenyl)methyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide is COc1ccc(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)c2ccc(OC)cc2)cc1.
What is the InChIKey of (3aS,3bS,9aS,9bR,11aS)-N-[bis(4-methoxyphenyl)methyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide?
The InChIKey is CUHLCQCBGAEGHO-CMBGVTRISA-N. The full InChI is InChI=1S/C34H42N2O4/c1-33-18-5-6-27(33)25-15-16-29-34(2,28(25)17-19-33)20-26(31(37)35-29)32(38)36-30(21-7-11-23(39-3)12-8-21)22-9-13-24(40-4)14-10-22/h7-14,20,25,27-30H,5-6,15-19H2,1-4H3,(H,35,37)(H,36,38)/t25-,27-,28+,29?,33-,34+/m0/s1.
What are the key properties of (3aS,3bS,9aS,9bR,11aS)-N-[bis(4-methoxyphenyl)methyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide?
(3aS,3bS,9aS,9bR,11aS)-N-[bis(4-methoxyphenyl)methyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide has a molecular weight of 542.72 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aS,9bR,11aS)-N-[bis(4-methoxyphenyl)methyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide is sourced from PubChem (CID 57201034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).