1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-(azepan-1-yl)hexane-1,6-dione

C21H36N2O2 — CID 66795375

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-(azepan-1-yl)hexane-1,6-dione
SMILESO=C(CCCCC(=O)N1CCCC2CCCCC21)N1CCCCCC1
InChIInChI=1S/C21H36N2O2/c24-20(22-15-7-1-2-8-16-22)13-5-6-14-21(25)23-17-9-11-18-10-3-4-12-19(18)23/h18-19H,1-17H2
InChIKeyQFWXVJCQCQDFBX-UHFFFAOYSA-N
MW348.53 g/mol
LogP4.13
Rot. Bonds5

About 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-(azepan-1-yl)hexane-1,6-dione

1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-(azepan-1-yl)hexane-1,6-dione (PubChem CID 66795375) has the molecular formula C21H36N2O2 and a molecular weight of 348.53 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-(azepan-1-yl)hexane-1,6-dione.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-(azepan-1-yl)hexane-1,6-dione
PubChem CID66795375
Molecular FormulaC21H36N2O2
Molecular Weight348.53 g/mol
Exact Mass348.28
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-(azepan-1-yl)hexane-1,6-dione
SMILESO=C(CCCCC(=O)N1CCCC2CCCCC21)N1CCCCCC1
InChIInChI=1S/C21H36N2O2/c24-20(22-15-7-1-2-8-16-22)13-5-6-14-21(25)23-17-9-11-18-10-3-4-12-19(18)23/h18-19H,1-17H2
InChIKeyQFWXVJCQCQDFBX-UHFFFAOYSA-N
XLogP4.13
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.53
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-(azepan-1-yl)hexane-1,6-dione 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-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-(azepan-1-yl)hexane-1,6-dione?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-(azepan-1-yl)hexane-1,6-dione (CID 66795375) is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-(azepan-1-yl)hexane-1,6-dione.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-(azepan-1-yl)hexane-1,6-dione?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-(azepan-1-yl)hexane-1,6-dione is O=C(CCCCC(=O)N1CCCC2CCCCC21)N1CCCCCC1.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-(azepan-1-yl)hexane-1,6-dione?
The InChIKey is QFWXVJCQCQDFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O2/c24-20(22-15-7-1-2-8-16-22)13-5-6-14-21(25)23-17-9-11-18-10-3-4-12-19(18)23/h18-19H,1-17H2.
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-(azepan-1-yl)hexane-1,6-dione?
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-(azepan-1-yl)hexane-1,6-dione has a molecular weight of 348.53 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-(azepan-1-yl)hexane-1,6-dione is sourced from PubChem (CID 66795375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).