(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-N-[(1S)-2-(4-methylphenyl)-1-phenylethyl]-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide

C35H46N2O2 — CID 67750852

IUPAC(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-N-[(1S)-2-(4-methylphenyl)-1-phenylethyl]-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
SMILESCc1ccc(C[C@H](NC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5N(C)C(=O)CC[C@]5(C)[C@H]4CC[C@]23C)c2ccccc2)cc1
InChIInChI=1S/C35H46N2O2/c1-23-10-12-24(13-11-23)22-30(25-8-6-5-7-9-25)36-33(39)29-16-15-27-26-14-17-31-35(3,21-19-32(38)37(31)4)28(26)18-20-34(27,29)2/h5-13,26-31H,14-22H2,1-4H3,(H,36,39)/t26-,27-,28-,29+,30-,31+,34-,35+/m0/s1
InChIKeyBVHAZSXZHKUOIY-FGBPBLLRSA-N
MW526.77 g/mol
LogP6.87
Rot. Bonds5

About (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-N-[(1S)-2-(4-methylphenyl)-1-phenylethyl]-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide

(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-N-[(1S)-2-(4-methylphenyl)-1-phenylethyl]-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide (PubChem CID 67750852) has the molecular formula C35H46N2O2 and a molecular weight of 526.77 g/mol. Its IUPAC name is (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-N-[(1S)-2-(4-methylphenyl)-1-phenylethyl]-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide.

Molecular Properties

Compound Name(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-N-[(1S)-2-(4-methylphenyl)-1-phenylethyl]-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
PubChem CID67750852
Molecular FormulaC35H46N2O2
Molecular Weight526.77 g/mol
Exact Mass526.36
IUPAC Name(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-N-[(1S)-2-(4-methylphenyl)-1-phenylethyl]-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
SMILESCc1ccc(C[C@H](NC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5N(C)C(=O)CC[C@]5(C)[C@H]4CC[C@]23C)c2ccccc2)cc1
InChIInChI=1S/C35H46N2O2/c1-23-10-12-24(13-11-23)22-30(25-8-6-5-7-9-25)36-33(39)29-16-15-27-26-14-17-31-35(3,21-19-32(38)37(31)4)28(26)18-20-34(27,29)2/h5-13,26-31H,14-22H2,1-4H3,(H,36,39)/t26-,27-,28-,29+,30-,31+,34-,35+/m0/s1
InChIKeyBVHAZSXZHKUOIY-FGBPBLLRSA-N
XLogP6.87
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.77
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-N-[(1S)-2-(4-methylphenyl)-1-phenylethyl]-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-N-[(1S)-2-(4-methylphenyl)-1-phenylethyl]-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?
The IUPAC name of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-N-[(1S)-2-(4-methylphenyl)-1-phenylethyl]-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide (CID 67750852) is (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-N-[(1S)-2-(4-methylphenyl)-1-phenylethyl]-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide.
What is the SMILES notation for (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-N-[(1S)-2-(4-methylphenyl)-1-phenylethyl]-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?
The canonical SMILES for (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-N-[(1S)-2-(4-methylphenyl)-1-phenylethyl]-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide is Cc1ccc(C[C@H](NC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5N(C)C(=O)CC[C@]5(C)[C@H]4CC[C@]23C)c2ccccc2)cc1.
What is the InChIKey of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-N-[(1S)-2-(4-methylphenyl)-1-phenylethyl]-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?
The InChIKey is BVHAZSXZHKUOIY-FGBPBLLRSA-N. The full InChI is InChI=1S/C35H46N2O2/c1-23-10-12-24(13-11-23)22-30(25-8-6-5-7-9-25)36-33(39)29-16-15-27-26-14-17-31-35(3,21-19-32(38)37(31)4)28(26)18-20-34(27,29)2/h5-13,26-31H,14-22H2,1-4H3,(H,36,39)/t26-,27-,28-,29+,30-,31+,34-,35+/m0/s1.
What are the key properties of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-N-[(1S)-2-(4-methylphenyl)-1-phenylethyl]-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-N-[(1S)-2-(4-methylphenyl)-1-phenylethyl]-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide has a molecular weight of 526.77 g/mol, XLogP of 6.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-N-[(1S)-2-(4-methylphenyl)-1-phenylethyl]-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide is sourced from PubChem (CID 67750852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).