(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

C29H40N2O2 — CID 90927141

IUPAC(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
SMILESCC(CNC(=O)C1=C[C@@]2(C)C(CC[C@@H]3[C@H]2CC[C@]2(C)CCC[C@@H]32)N(C)C1=O)c1ccccc1
InChIInChI=1S/C29H40N2O2/c1-19(20-9-6-5-7-10-20)18-30-26(32)22-17-29(3)24-14-16-28(2)15-8-11-23(28)21(24)12-13-25(29)31(4)27(22)33/h5-7,9-10,17,19,21,23-25H,8,11-16,18H2,1-4H3,(H,30,32)/t19?,21-,23-,24+,25?,28-,29+/m0/s1
InChIKeyZGYYVFRGHVNNPL-BZFGEPAYSA-N
MW448.65 g/mol
LogP5.31
Rot. Bonds4

About (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

(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 (PubChem CID 90927141) 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-(2-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-(2-phenylpropyl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide
PubChem CID90927141
Molecular FormulaC29H40N2O2
Molecular Weight448.65 g/mol
Exact Mass448.31
IUPAC Name(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
SMILESCC(CNC(=O)C1=C[C@@]2(C)C(CC[C@@H]3[C@H]2CC[C@]2(C)CCC[C@@H]32)N(C)C1=O)c1ccccc1
InChIInChI=1S/C29H40N2O2/c1-19(20-9-6-5-7-10-20)18-30-26(32)22-17-29(3)24-14-16-28(2)15-8-11-23(28)21(24)12-13-25(29)31(4)27(22)33/h5-7,9-10,17,19,21,23-25H,8,11-16,18H2,1-4H3,(H,30,32)/t19?,21-,23-,24+,25?,28-,29+/m0/s1
InChIKeyZGYYVFRGHVNNPL-BZFGEPAYSA-N
XLogP5.31
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.65
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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-(2-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-(2-phenylpropyl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide (CID 90927141) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(CNC(=O)C1=C[C@@]2(C)C(CC[C@@H]3[C@H]2CC[C@]2(C)CCC[C@@H]32)N(C)C1=O)c1ccccc1.
What is the InChIKey of (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?
The InChIKey is ZGYYVFRGHVNNPL-BZFGEPAYSA-N. The full InChI is InChI=1S/C29H40N2O2/c1-19(20-9-6-5-7-10-20)18-30-26(32)22-17-29(3)24-14-16-28(2)15-8-11-23(28)21(24)12-13-25(29)31(4)27(22)33/h5-7,9-10,17,19,21,23-25H,8,11-16,18H2,1-4H3,(H,30,32)/t19?,21-,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-(2-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-(2-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 5.31, 4 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-(2-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 90927141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).