1,2,3,4,4a,5,6,10-octahydrobenzo[f]quinoline

C13H17N — CID 70547179

IUPAC1,2,3,4,4a,5,6,10-octahydrobenzo[f]quinoline
SMILESC1=CCC2=C3CCCNC3CCC2=C1
InChIInChI=1S/C13H17N/c1-2-5-11-10(4-1)7-8-13-12(11)6-3-9-14-13/h1-2,4,13-14H,3,5-9H2
InChIKeyPEHDVVHWSWAIMM-UHFFFAOYSA-N
MW187.29 g/mol
LogP2.72
Rot. Bonds

About 1,2,3,4,4a,5,6,10-octahydrobenzo[f]quinoline

1,2,3,4,4a,5,6,10-octahydrobenzo[f]quinoline (PubChem CID 70547179) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,10-octahydrobenzo[f]quinoline.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,10-octahydrobenzo[f]quinoline
PubChem CID70547179
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name1,2,3,4,4a,5,6,10-octahydrobenzo[f]quinoline
SMILESC1=CCC2=C3CCCNC3CCC2=C1
InChIInChI=1S/C13H17N/c1-2-5-11-10(4-1)7-8-13-12(11)6-3-9-14-13/h1-2,4,13-14H,3,5-9H2
InChIKeyPEHDVVHWSWAIMM-UHFFFAOYSA-N
XLogP2.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1,2,3,4,4a,5,6,10-octahydrobenzo[f]quinoline 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 1,2,3,4,4a,5,6,10-octahydrobenzo[f]quinoline?
The IUPAC name of 1,2,3,4,4a,5,6,10-octahydrobenzo[f]quinoline (CID 70547179) is 1,2,3,4,4a,5,6,10-octahydrobenzo[f]quinoline.
What is the SMILES notation for 1,2,3,4,4a,5,6,10-octahydrobenzo[f]quinoline?
The canonical SMILES for 1,2,3,4,4a,5,6,10-octahydrobenzo[f]quinoline is C1=CCC2=C3CCCNC3CCC2=C1.
What is the InChIKey of 1,2,3,4,4a,5,6,10-octahydrobenzo[f]quinoline?
The InChIKey is PEHDVVHWSWAIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N/c1-2-5-11-10(4-1)7-8-13-12(11)6-3-9-14-13/h1-2,4,13-14H,3,5-9H2.
What are the key properties of 1,2,3,4,4a,5,6,10-octahydrobenzo[f]quinoline?
1,2,3,4,4a,5,6,10-octahydrobenzo[f]quinoline has a molecular weight of 187.29 g/mol, XLogP of 2.72, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,6,10-octahydrobenzo[f]quinoline is sourced from PubChem (CID 70547179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).