2-(4-methyl-1,4-diazepan-1-yl)quinoline-4-carbonitrile

C16H18N4 — CID 63883709

IUPAC2-(4-methyl-1,4-diazepan-1-yl)quinoline-4-carbonitrile
SMILESCN1CCCN(c2cc(C#N)c3ccccc3n2)CC1
InChIInChI=1S/C16H18N4/c1-19-7-4-8-20(10-9-19)16-11-13(12-17)14-5-2-3-6-15(14)18-16/h2-3,5-6,11H,4,7-10H2,1H3
InChIKeyFGGPZFBYALOSPI-UHFFFAOYSA-N
MW266.35 g/mol
LogP2.25
Rot. Bonds1

About 2-(4-methyl-1,4-diazepan-1-yl)quinoline-4-carbonitrile

2-(4-methyl-1,4-diazepan-1-yl)quinoline-4-carbonitrile (PubChem CID 63883709) has the molecular formula C16H18N4 and a molecular weight of 266.35 g/mol. Its IUPAC name is 2-(4-methyl-1,4-diazepan-1-yl)quinoline-4-carbonitrile.

Molecular Properties

Compound Name2-(4-methyl-1,4-diazepan-1-yl)quinoline-4-carbonitrile
PubChem CID63883709
Molecular FormulaC16H18N4
Molecular Weight266.35 g/mol
Exact Mass266.15
IUPAC Name2-(4-methyl-1,4-diazepan-1-yl)quinoline-4-carbonitrile
SMILESCN1CCCN(c2cc(C#N)c3ccccc3n2)CC1
InChIInChI=1S/C16H18N4/c1-19-7-4-8-20(10-9-19)16-11-13(12-17)14-5-2-3-6-15(14)18-16/h2-3,5-6,11H,4,7-10H2,1H3
InChIKeyFGGPZFBYALOSPI-UHFFFAOYSA-N
XLogP2.25
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,4-diazepan-1-yl)quinoline-4-carbonitrile?
The IUPAC name of 2-(4-methyl-1,4-diazepan-1-yl)quinoline-4-carbonitrile (CID 63883709) is 2-(4-methyl-1,4-diazepan-1-yl)quinoline-4-carbonitrile.
What is the SMILES notation for 2-(4-methyl-1,4-diazepan-1-yl)quinoline-4-carbonitrile?
The canonical SMILES for 2-(4-methyl-1,4-diazepan-1-yl)quinoline-4-carbonitrile is CN1CCCN(c2cc(C#N)c3ccccc3n2)CC1.
What is the InChIKey of 2-(4-methyl-1,4-diazepan-1-yl)quinoline-4-carbonitrile?
The InChIKey is FGGPZFBYALOSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4/c1-19-7-4-8-20(10-9-19)16-11-13(12-17)14-5-2-3-6-15(14)18-16/h2-3,5-6,11H,4,7-10H2,1H3.
What are the key properties of 2-(4-methyl-1,4-diazepan-1-yl)quinoline-4-carbonitrile?
2-(4-methyl-1,4-diazepan-1-yl)quinoline-4-carbonitrile has a molecular weight of 266.35 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,4-diazepan-1-yl)quinoline-4-carbonitrile is sourced from PubChem (CID 63883709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).