[(1S,2aR,8bR)-2-benzoyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclohexylmethanone

C25H28N2O3 — CID 54653915

IUPAC[(1S,2aR,8bR)-2-benzoyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclohexylmethanone
SMILESO=C(C1CCCCC1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)c1ccccc1
InChIInChI=1S/C25H28N2O3/c28-16-22-23-19-13-7-8-14-20(19)26(24(29)17-9-3-1-4-10-17)15-21(23)27(22)25(30)18-11-5-2-6-12-18/h2,5-8,11-14,17,21-23,28H,1,3-4,9-10,15-16H2/t21-,22+,23+/m0/s1
InChIKeyWBKNPNMAUZSOIK-YTFSRNRJSA-N
MW404.51 g/mol
LogP3.58
Rot. Bonds3

About [(1S,2aR,8bR)-2-benzoyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclohexylmethanone

[(1S,2aR,8bR)-2-benzoyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclohexylmethanone (PubChem CID 54653915) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is [(1S,2aR,8bR)-2-benzoyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclohexylmethanone.

Molecular Properties

Compound Name[(1S,2aR,8bR)-2-benzoyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclohexylmethanone
PubChem CID54653915
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name[(1S,2aR,8bR)-2-benzoyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclohexylmethanone
SMILESO=C(C1CCCCC1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)c1ccccc1
InChIInChI=1S/C25H28N2O3/c28-16-22-23-19-13-7-8-14-20(19)26(24(29)17-9-3-1-4-10-17)15-21(23)27(22)25(30)18-11-5-2-6-12-18/h2,5-8,11-14,17,21-23,28H,1,3-4,9-10,15-16H2/t21-,22+,23+/m0/s1
InChIKeyWBKNPNMAUZSOIK-YTFSRNRJSA-N
XLogP3.58
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1S,2aR,8bR)-2-benzoyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclohexylmethanone with MolForge

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

Launch Full Analysis

Related Compounds

[(1S,2aS,8bS)-2-benzoyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclopentylmethanone
CID 54653769
[(1R,2aS,8bS)-2-(3-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclopropylmethanone
CID 54653192
[(1R,2aR,8bR)-2-(2-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclobutylmethanone
CID 54653740
[(1S,2aR,8bR)-4-(4-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-phenylmethanone
CID 54653752
[(1R,2aS,8bS)-1-(hydroxymethyl)-4-(pyridine-2-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-cyclohexylmethanone
CID 54653423
[(1R,2aR,8bR)-2-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclobutylmethanone
CID 54652721
(1R,2aR,8bR)-2-benzoyl-1-(hydroxymethyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54653562
(1S,2aS,8bS)-4-(cyclopentanecarbonyl)-N-(3-fluorophenyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide
CID 54652757
[(1S,2aS,8bS)-2-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclopropylmethanone
CID 54653970
[(1R,2aR,8bR)-1-(hydroxymethyl)-4-(3-methoxybenzoyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-phenylmethanone
CID 54653882
(1R,2aR,8bR)-1-(hydroxymethyl)-N-phenyl-2-(pyridine-4-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54653159
1-[(1S,2aS,8bS)-2-(4-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]ethanone
CID 54652748

Frequently Asked Questions

What is the IUPAC name of [(1S,2aR,8bR)-2-benzoyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclohexylmethanone?
The IUPAC name of [(1S,2aR,8bR)-2-benzoyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclohexylmethanone (CID 54653915) is [(1S,2aR,8bR)-2-benzoyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclohexylmethanone.
What is the SMILES notation for [(1S,2aR,8bR)-2-benzoyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclohexylmethanone?
The canonical SMILES for [(1S,2aR,8bR)-2-benzoyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclohexylmethanone is O=C(C1CCCCC1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)c1ccccc1.
What is the InChIKey of [(1S,2aR,8bR)-2-benzoyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclohexylmethanone?
The InChIKey is WBKNPNMAUZSOIK-YTFSRNRJSA-N. The full InChI is InChI=1S/C25H28N2O3/c28-16-22-23-19-13-7-8-14-20(19)26(24(29)17-9-3-1-4-10-17)15-21(23)27(22)25(30)18-11-5-2-6-12-18/h2,5-8,11-14,17,21-23,28H,1,3-4,9-10,15-16H2/t21-,22+,23+/m0/s1.
What are the key properties of [(1S,2aR,8bR)-2-benzoyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclohexylmethanone?
[(1S,2aR,8bR)-2-benzoyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclohexylmethanone has a molecular weight of 404.51 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2aR,8bR)-2-benzoyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclohexylmethanone is sourced from PubChem (CID 54653915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).