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

C18H27NO — CID 57106824

IUPAC(10bS)-4-butyl-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one
SMILESCCCCN1C2=CCC3C(=O)CC=CC3[C@@H]2CCC1C
InChIInChI=1S/C18H27NO/c1-3-4-12-19-13(2)8-9-15-14-6-5-7-18(20)16(14)10-11-17(15)19/h5-6,11,13-16H,3-4,7-10,12H2,1-2H3/t13?,14?,15-,16?/m0/s1
InChIKeyVLRHUGAVEHYIEE-UFFJXHMVSA-N
MW273.42 g/mol
LogP3.94
Rot. Bonds3

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

(10bS)-4-butyl-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one (PubChem CID 57106824) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is (10bS)-4-butyl-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one.

Molecular Properties

Compound Name(10bS)-4-butyl-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one
PubChem CID57106824
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name(10bS)-4-butyl-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one
SMILESCCCCN1C2=CCC3C(=O)CC=CC3[C@@H]2CCC1C
InChIInChI=1S/C18H27NO/c1-3-4-12-19-13(2)8-9-15-14-6-5-7-18(20)16(14)10-11-17(15)19/h5-6,11,13-16H,3-4,7-10,12H2,1-2H3/t13?,14?,15-,16?/m0/s1
InChIKeyVLRHUGAVEHYIEE-UFFJXHMVSA-N
XLogP3.94
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (10bS)-4-butyl-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-butyl-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one?
The IUPAC name of (10bS)-4-butyl-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one (CID 57106824) is (10bS)-4-butyl-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one.
What is the SMILES notation for (10bS)-4-butyl-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one?
The canonical SMILES for (10bS)-4-butyl-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one is CCCCN1C2=CCC3C(=O)CC=CC3[C@@H]2CCC1C.
What is the InChIKey of (10bS)-4-butyl-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one?
The InChIKey is VLRHUGAVEHYIEE-UFFJXHMVSA-N. The full InChI is InChI=1S/C18H27NO/c1-3-4-12-19-13(2)8-9-15-14-6-5-7-18(20)16(14)10-11-17(15)19/h5-6,11,13-16H,3-4,7-10,12H2,1-2H3/t13?,14?,15-,16?/m0/s1.
What are the key properties of (10bS)-4-butyl-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one?
(10bS)-4-butyl-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one has a molecular weight of 273.42 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10bS)-4-butyl-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one is sourced from PubChem (CID 57106824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).