4-(4,4-dimethylazepan-1-yl)quinoline-3-carbonitrile

C18H21N3 — CID 65281204

IUPAC4-(4,4-dimethylazepan-1-yl)quinoline-3-carbonitrile
SMILESCC1(C)CCCN(c2c(C#N)cnc3ccccc23)CC1
InChIInChI=1S/C18H21N3/c1-18(2)8-5-10-21(11-9-18)17-14(12-19)13-20-16-7-4-3-6-15(16)17/h3-4,6-7,13H,5,8-11H2,1-2H3
InChIKeyIQZQJTFCJUAGHJ-UHFFFAOYSA-N
MW279.39 g/mol
LogP4.12
Rot. Bonds1

About 4-(4,4-dimethylazepan-1-yl)quinoline-3-carbonitrile

4-(4,4-dimethylazepan-1-yl)quinoline-3-carbonitrile (PubChem CID 65281204) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is 4-(4,4-dimethylazepan-1-yl)quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(4,4-dimethylazepan-1-yl)quinoline-3-carbonitrile
PubChem CID65281204
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC Name4-(4,4-dimethylazepan-1-yl)quinoline-3-carbonitrile
SMILESCC1(C)CCCN(c2c(C#N)cnc3ccccc23)CC1
InChIInChI=1S/C18H21N3/c1-18(2)8-5-10-21(11-9-18)17-14(12-19)13-20-16-7-4-3-6-15(16)17/h3-4,6-7,13H,5,8-11H2,1-2H3
InChIKeyIQZQJTFCJUAGHJ-UHFFFAOYSA-N
XLogP4.12
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(4,4-dimethylazepan-1-yl)quinoline-3-carbonitrile 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 4-(4,4-dimethylazepan-1-yl)quinoline-3-carbonitrile?
The IUPAC name of 4-(4,4-dimethylazepan-1-yl)quinoline-3-carbonitrile (CID 65281204) is 4-(4,4-dimethylazepan-1-yl)quinoline-3-carbonitrile.
What is the SMILES notation for 4-(4,4-dimethylazepan-1-yl)quinoline-3-carbonitrile?
The canonical SMILES for 4-(4,4-dimethylazepan-1-yl)quinoline-3-carbonitrile is CC1(C)CCCN(c2c(C#N)cnc3ccccc23)CC1.
What is the InChIKey of 4-(4,4-dimethylazepan-1-yl)quinoline-3-carbonitrile?
The InChIKey is IQZQJTFCJUAGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3/c1-18(2)8-5-10-21(11-9-18)17-14(12-19)13-20-16-7-4-3-6-15(16)17/h3-4,6-7,13H,5,8-11H2,1-2H3.
What are the key properties of 4-(4,4-dimethylazepan-1-yl)quinoline-3-carbonitrile?
4-(4,4-dimethylazepan-1-yl)quinoline-3-carbonitrile has a molecular weight of 279.39 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethylazepan-1-yl)quinoline-3-carbonitrile is sourced from PubChem (CID 65281204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).