2-[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-4,6-dimethylpyridine-3-carbonitrile

C16H24N4O — CID 95721454

IUPAC2-[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(N2CCOC[C@@H](CN(C)C)C2)n1
InChIInChI=1S/C16H24N4O/c1-12-7-13(2)18-16(15(12)8-17)20-5-6-21-11-14(10-20)9-19(3)4/h7,14H,5-6,9-11H2,1-4H3/t14-/m0/s1
InChIKeyBAFNSEAFGZAGSN-AWEZNQCLSA-N
MW288.40 g/mol
LogP1.58
Rot. Bonds3

About 2-[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-4,6-dimethylpyridine-3-carbonitrile

2-[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 95721454) has the molecular formula C16H24N4O and a molecular weight of 288.40 g/mol. Its IUPAC name is 2-[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-4,6-dimethylpyridine-3-carbonitrile
PubChem CID95721454
Molecular FormulaC16H24N4O
Molecular Weight288.40 g/mol
Exact Mass288.20
IUPAC Name2-[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(N2CCOC[C@@H](CN(C)C)C2)n1
InChIInChI=1S/C16H24N4O/c1-12-7-13(2)18-16(15(12)8-17)20-5-6-21-11-14(10-20)9-19(3)4/h7,14H,5-6,9-11H2,1-4H3/t14-/m0/s1
InChIKeyBAFNSEAFGZAGSN-AWEZNQCLSA-N
XLogP1.58
TPSA52.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.40
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-4,6-dimethylpyridine-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

Related Compounds

4,6-dimethyl-2-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile
CID 166601275
1-[4-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine
CID 56913328
2-(azetidin-1-yl)-4,6-dimethylpyridine-3-carbonitrile
CID 130547075
2-(2,6-dimethylmorpholin-4-yl)-4,6-dimethylpyridine-3-carbonitrile
CID 60658562
4,6-dimethyl-2-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyridine-3-carbonitrile
CID 56916954
2-(3-ethyl-4-methylpiperazin-1-yl)-4,6-dimethylpyridine-3-carbonitrile
CID 63621643
2-(3-hydroxypiperidin-1-yl)-4,6-dimethylpyridine-3-carbonitrile
CID 60658799
4-(3-cyano-4,6-dimethyl-2-pyridinyl)-N-cyclopropylmorpholine-2-carboxamide
CID 155975370
2-(3-formylpiperidin-1-yl)-4,6-dimethylpyridine-3-carbonitrile
CID 55100699
4,6-dimethyl-2-[2-(thiomorpholine-4-carbonyl)morpholin-4-yl]pyridine-3-carbonitrile
CID 154583149
4,6-dimethyl-2-(4-propylpiperazin-1-yl)pyridine-3-carbonitrile
CID 60658707
2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4,6-dimethylpyridine-3-carbonitrile
CID 81107513

Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-4,6-dimethylpyridine-3-carbonitrile (CID 95721454) is 2-[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(N2CCOC[C@@H](CN(C)C)C2)n1.
What is the InChIKey of 2-[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is BAFNSEAFGZAGSN-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24N4O/c1-12-7-13(2)18-16(15(12)8-17)20-5-6-21-11-14(10-20)9-19(3)4/h7,14H,5-6,9-11H2,1-4H3/t14-/m0/s1.
What are the key properties of 2-[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-4,6-dimethylpyridine-3-carbonitrile?
2-[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 288.40 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 95721454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).