(10bS)-4-(2-cyclohexylethyl)-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one

C22H33NO — CID 57020497

IUPAC(10bS)-4-(2-cyclohexylethyl)-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one
SMILESCC1CC[C@@H]2C(=CCC3C(=O)CC=CC32)N1CCC1CCCCC1
InChIInChI=1S/C22H33NO/c1-16-10-11-19-18-8-5-9-22(24)20(18)12-13-21(19)23(16)15-14-17-6-3-2-4-7-17/h5,8,13,16-20H,2-4,6-7,9-12,14-15H2,1H3/t16?,18?,19-,20?/m0/s1
InChIKeyXMUHDRHDZLPDJR-JATUMROWSA-N
MW327.51 g/mol
LogP5.11
Rot. Bonds3

About (10bS)-4-(2-cyclohexylethyl)-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one

(10bS)-4-(2-cyclohexylethyl)-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one (PubChem CID 57020497) has the molecular formula C22H33NO and a molecular weight of 327.51 g/mol. Its IUPAC name is (10bS)-4-(2-cyclohexylethyl)-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one.

Molecular Properties

Compound Name(10bS)-4-(2-cyclohexylethyl)-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one
PubChem CID57020497
Molecular FormulaC22H33NO
Molecular Weight327.51 g/mol
Exact Mass327.26
IUPAC Name(10bS)-4-(2-cyclohexylethyl)-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one
SMILESCC1CC[C@@H]2C(=CCC3C(=O)CC=CC32)N1CCC1CCCCC1
InChIInChI=1S/C22H33NO/c1-16-10-11-19-18-8-5-9-22(24)20(18)12-13-21(19)23(16)15-14-17-6-3-2-4-7-17/h5,8,13,16-20H,2-4,6-7,9-12,14-15H2,1H3/t16?,18?,19-,20?/m0/s1
InChIKeyXMUHDRHDZLPDJR-JATUMROWSA-N
XLogP5.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.51
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (10bS)-4-(2-cyclohexylethyl)-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (10bS)-4-(2-cyclohexylethyl)-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one?
The IUPAC name of (10bS)-4-(2-cyclohexylethyl)-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one (CID 57020497) is (10bS)-4-(2-cyclohexylethyl)-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one.
What is the SMILES notation for (10bS)-4-(2-cyclohexylethyl)-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one?
The canonical SMILES for (10bS)-4-(2-cyclohexylethyl)-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one is CC1CC[C@@H]2C(=CCC3C(=O)CC=CC32)N1CCC1CCCCC1.
What is the InChIKey of (10bS)-4-(2-cyclohexylethyl)-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one?
The InChIKey is XMUHDRHDZLPDJR-JATUMROWSA-N. The full InChI is InChI=1S/C22H33NO/c1-16-10-11-19-18-8-5-9-22(24)20(18)12-13-21(19)23(16)15-14-17-6-3-2-4-7-17/h5,8,13,16-20H,2-4,6-7,9-12,14-15H2,1H3/t16?,18?,19-,20?/m0/s1.
What are the key properties of (10bS)-4-(2-cyclohexylethyl)-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one?
(10bS)-4-(2-cyclohexylethyl)-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one has a molecular weight of 327.51 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10bS)-4-(2-cyclohexylethyl)-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one is sourced from PubChem (CID 57020497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).