(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

C29H40N2O2 — CID 91344679

IUPAC(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
SMILESCN1C(=O)C(C(=O)NCCCc2ccccc2)=C[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)CCC[C@@H]12
InChIInChI=1S/C29H40N2O2/c1-28-16-7-12-23(28)21-13-14-25-29(2,24(21)15-17-28)19-22(27(33)31(25)3)26(32)30-18-8-11-20-9-5-4-6-10-20/h4-6,9-10,19,21,23-25H,7-8,11-18H2,1-3H3,(H,30,32)/t21-,23-,24+,25?,28-,29+/m0/s1
InChIKeyNJALETPGCUMMOI-AXMWMPNSSA-N
MW448.65 g/mol
LogP5.14
Rot. Bonds5

About (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

(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 (PubChem CID 91344679) has the molecular formula C29H40N2O2 and a molecular weight of 448.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91344679
Molecular FormulaC29H40N2O2
Molecular Weight448.65 g/mol
Exact Mass448.31
IUPAC Name(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
SMILESCN1C(=O)C(C(=O)NCCCc2ccccc2)=C[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)CCC[C@@H]12
InChIInChI=1S/C29H40N2O2/c1-28-16-7-12-23(28)21-13-14-25-29(2,24(21)15-17-28)19-22(27(33)31(25)3)26(32)30-18-8-11-20-9-5-4-6-10-20/h4-6,9-10,19,21,23-25H,7-8,11-18H2,1-3H3,(H,30,32)/t21-,23-,24+,25?,28-,29+/m0/s1
InChIKeyNJALETPGCUMMOI-AXMWMPNSSA-N
XLogP5.14
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.65
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(3aS,3bS,9aS,9bR,11aS)-N-[4-chloro-2-(trifluoromethyl)phenyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1C(=O)C(C(=O)NCCCc2ccccc2)=C[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)CCC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is NJALETPGCUMMOI-AXMWMPNSSA-N. The full InChI is InChI=1S/C29H40N2O2/c1-28-16-7-12-23(28)21-13-14-25-29(2,24(21)15-17-28)19-22(27(33)31(25)3)26(32)30-18-8-11-20-9-5-4-6-10-20/h4-6,9-10,19,21,23-25H,7-8,11-18H2,1-3H3,(H,30,32)/t21-,23-,24+,25?,28-,29+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 448.65 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91344679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).