3-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]pyridine-2-carbonitrile

C15H19N3O — CID 65284430

IUPAC3-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]pyridine-2-carbonitrile
SMILESCC1(C)CCC(=O)N(Cc2cccnc2C#N)CC1
InChIInChI=1S/C15H19N3O/c1-15(2)6-5-14(19)18(9-7-15)11-12-4-3-8-17-13(12)10-16/h3-4,8H,5-7,9,11H2,1-2H3
InChIKeyBGWPPVHSELSNEA-UHFFFAOYSA-N
MW257.34 g/mol
LogP2.49
Rot. Bonds2

About 3-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]pyridine-2-carbonitrile

3-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]pyridine-2-carbonitrile (PubChem CID 65284430) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 3-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]pyridine-2-carbonitrile
PubChem CID65284430
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name3-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]pyridine-2-carbonitrile
SMILESCC1(C)CCC(=O)N(Cc2cccnc2C#N)CC1
InChIInChI=1S/C15H19N3O/c1-15(2)6-5-14(19)18(9-7-15)11-12-4-3-8-17-13(12)10-16/h3-4,8H,5-7,9,11H2,1-2H3
InChIKeyBGWPPVHSELSNEA-UHFFFAOYSA-N
XLogP2.49
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]pyridine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2-oxo-1,4-diazepan-1-yl)methyl]pyridine-2-carbonitrile
CID 65362283
3-[(2-oxo-4-propan-2-ylpyrrolidin-1-yl)methyl]pyridine-2-carbonitrile
CID 113421128
2-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]benzenecarbothioamide
CID 65284525
3-[(3-methyl-2,6-dioxopiperazin-1-yl)methyl]pyridine-2-carbonitrile
CID 66073552
3-[(2,2-dimethylpiperazin-1-yl)methyl]pyridine-2-carbonitrile
CID 65462403
3-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]pyridine-2-carbonitrile
CID 63271172
3-[(3-methyl-2-oxoimidazol-1-yl)methyl]pyridine-2-carbonitrile
CID 80581912
5,5-dimethyl-1-[[6-(methylamino)-3-pyridinyl]methyl]azepan-2-one
CID 65284295
1-[(2-cyano-3-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 62893250
1-[(5-chloropyrazin-2-yl)methyl]-5,5-dimethylazepan-2-one
CID 103054590
3-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]pyridine-2-carbonitrile
CID 62920268
1-[(2-cyano-3-pyridinyl)methyl]pyrrolidine-2-carboxylic acid
CID 62893590

Frequently Asked Questions

What is the IUPAC name of 3-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]pyridine-2-carbonitrile?
The IUPAC name of 3-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]pyridine-2-carbonitrile (CID 65284430) is 3-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]pyridine-2-carbonitrile is CC1(C)CCC(=O)N(Cc2cccnc2C#N)CC1.
What is the InChIKey of 3-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]pyridine-2-carbonitrile?
The InChIKey is BGWPPVHSELSNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-15(2)6-5-14(19)18(9-7-15)11-12-4-3-8-17-13(12)10-16/h3-4,8H,5-7,9,11H2,1-2H3.
What are the key properties of 3-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]pyridine-2-carbonitrile?
3-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]pyridine-2-carbonitrile has a molecular weight of 257.34 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 65284430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).