2-(6-methyl-3-pyridinyl)-1-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]ethanone

C19H25N3O — CID 95371203

IUPAC2-(6-methyl-3-pyridinyl)-1-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]ethanone
SMILESCc1ccc(CC(=O)N2CCCCC[C@H]2c2cccn2C)cn1
InChIInChI=1S/C19H25N3O/c1-15-9-10-16(14-20-15)13-19(23)22-12-5-3-4-7-18(22)17-8-6-11-21(17)2/h6,8-11,14,18H,3-5,7,12-13H2,1-2H3/t18-/m0/s1
InChIKeyGYMZHYQSDYJRCU-SFHVURJKSA-N
MW311.43 g/mol
LogP3.41
Rot. Bonds3

About 2-(6-methyl-3-pyridinyl)-1-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]ethanone

2-(6-methyl-3-pyridinyl)-1-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]ethanone (PubChem CID 95371203) has the molecular formula C19H25N3O and a molecular weight of 311.43 g/mol. Its IUPAC name is 2-(6-methyl-3-pyridinyl)-1-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(6-methyl-3-pyridinyl)-1-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]ethanone
PubChem CID95371203
Molecular FormulaC19H25N3O
Molecular Weight311.43 g/mol
Exact Mass311.20
IUPAC Name2-(6-methyl-3-pyridinyl)-1-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]ethanone
SMILESCc1ccc(CC(=O)N2CCCCC[C@H]2c2cccn2C)cn1
InChIInChI=1S/C19H25N3O/c1-15-9-10-16(14-20-15)13-19(23)22-12-5-3-4-7-18(22)17-8-6-11-21(17)2/h6,8-11,14,18H,3-5,7,12-13H2,1-2H3/t18-/m0/s1
InChIKeyGYMZHYQSDYJRCU-SFHVURJKSA-N
XLogP3.41
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

cyclopropyl-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 94819352
1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
CID 94149813
2-(6-methyl-3-pyridinyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
CID 56817506
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]ethanone
CID 95126946
1-[(2R)-2-(1H-indol-2-yl)piperidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
CID 95616938
1-[(2R)-2-(aminomethyl)piperidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
CID 125135147
1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
CID 125145404
[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-[(8R)-5,6,7,8-tetrahydroquinolin-8-yl]methanone
CID 124628587
[2-(1-methylpyrrol-2-yl)azepan-1-yl]-(5,6,7,8-tetrahydroquinolin-8-yl)methanone
CID 119049718
(3-hydroxy-2-pyridinyl)-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 99697978
(2S)-1-[2-(6-methyl-3-pyridinyl)acetyl]pyrrolidine-2-carboxylic acid
CID 119364937
3-(3,4-dimethoxyphenyl)-1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]propan-1-one
CID 51111076

Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-3-pyridinyl)-1-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]ethanone?
The IUPAC name of 2-(6-methyl-3-pyridinyl)-1-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]ethanone (CID 95371203) is 2-(6-methyl-3-pyridinyl)-1-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]ethanone.
What is the SMILES notation for 2-(6-methyl-3-pyridinyl)-1-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]ethanone?
The canonical SMILES for 2-(6-methyl-3-pyridinyl)-1-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]ethanone is Cc1ccc(CC(=O)N2CCCCC[C@H]2c2cccn2C)cn1.
What is the InChIKey of 2-(6-methyl-3-pyridinyl)-1-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]ethanone?
The InChIKey is GYMZHYQSDYJRCU-SFHVURJKSA-N. The full InChI is InChI=1S/C19H25N3O/c1-15-9-10-16(14-20-15)13-19(23)22-12-5-3-4-7-18(22)17-8-6-11-21(17)2/h6,8-11,14,18H,3-5,7,12-13H2,1-2H3/t18-/m0/s1.
What are the key properties of 2-(6-methyl-3-pyridinyl)-1-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]ethanone?
2-(6-methyl-3-pyridinyl)-1-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]ethanone has a molecular weight of 311.43 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-3-pyridinyl)-1-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]ethanone is sourced from PubChem (CID 95371203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).