1-[(4S)-4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]-3-pyridin-2-ylpropan-1-one

C21H28N4O — CID 129473864

IUPAC1-[(4S)-4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]-3-pyridin-2-ylpropan-1-one
SMILESCN(Cc1ccccn1)[C@H]1CCCN(C(=O)CCc2ccccn2)CC1
InChIInChI=1S/C21H28N4O/c1-24(17-19-8-3-5-14-23-19)20-9-6-15-25(16-12-20)21(26)11-10-18-7-2-4-13-22-18/h2-5,7-8,13-14,20H,6,9-12,15-17H2,1H3/t20-/m0/s1
InChIKeyASKRJTZLXMMZON-FQEVSTJZSA-N
MW352.48 g/mol
LogP2.92
Rot. Bonds6

About 1-[(4S)-4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]-3-pyridin-2-ylpropan-1-one

1-[(4S)-4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]-3-pyridin-2-ylpropan-1-one (PubChem CID 129473864) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 1-[(4S)-4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]-3-pyridin-2-ylpropan-1-one.

Molecular Properties

Compound Name1-[(4S)-4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]-3-pyridin-2-ylpropan-1-one
PubChem CID129473864
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name1-[(4S)-4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]-3-pyridin-2-ylpropan-1-one
SMILESCN(Cc1ccccn1)[C@H]1CCCN(C(=O)CCc2ccccn2)CC1
InChIInChI=1S/C21H28N4O/c1-24(17-19-8-3-5-14-23-19)20-9-6-15-25(16-12-20)21(26)11-10-18-7-2-4-13-22-18/h2-5,7-8,13-14,20H,6,9-12,15-17H2,1H3/t20-/m0/s1
InChIKeyASKRJTZLXMMZON-FQEVSTJZSA-N
XLogP2.92
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(4S)-4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]-3-pyridin-2-ylpropan-1-one with MolForge

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Related Compounds

1-[4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]-3-pyridin-2-ylpropan-1-one
CID 129005727
1-[4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]-4-pyrrol-1-ylbutan-1-one
CID 129002934
1-[4-[methyl(pyridin-2-ylmethyl)amino]piperidin-1-yl]ethanone
CID 83290596
3-pyridin-2-yl-1-pyrrolidin-1-ylpropan-1-one
CID 84583378
2-(cyclohexen-1-yl)-1-[4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]ethanone
CID 129007494
(4R)-N-cyclopent-3-en-1-yl-4-[methyl(pyridin-2-ylmethyl)amino]azepane-1-carboxamide
CID 129331309
2-methyl-1-[4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]-2-morpholin-4-ylpropan-1-one
CID 126815007
[(4R)-4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 129477768
4-[(4S)-4-[methyl(pyridin-2-ylmethyl)amino]azepane-1-carbonyl]benzonitrile
CID 129343587
(5-chlorofuran-2-yl)-[(4R)-4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]methanone
CID 129473994
1-[(3R)-3-[methyl(pyridin-2-ylmethyl)amino]piperidin-1-yl]prop-2-en-1-one
CID 166764311
1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-pyridin-2-ylpropan-1-one
CID 136534066

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]-3-pyridin-2-ylpropan-1-one?
The IUPAC name of 1-[(4S)-4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]-3-pyridin-2-ylpropan-1-one (CID 129473864) is 1-[(4S)-4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]-3-pyridin-2-ylpropan-1-one.
What is the SMILES notation for 1-[(4S)-4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]-3-pyridin-2-ylpropan-1-one?
The canonical SMILES for 1-[(4S)-4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]-3-pyridin-2-ylpropan-1-one is CN(Cc1ccccn1)[C@H]1CCCN(C(=O)CCc2ccccn2)CC1.
What is the InChIKey of 1-[(4S)-4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]-3-pyridin-2-ylpropan-1-one?
The InChIKey is ASKRJTZLXMMZON-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H28N4O/c1-24(17-19-8-3-5-14-23-19)20-9-6-15-25(16-12-20)21(26)11-10-18-7-2-4-13-22-18/h2-5,7-8,13-14,20H,6,9-12,15-17H2,1H3/t20-/m0/s1.
What are the key properties of 1-[(4S)-4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]-3-pyridin-2-ylpropan-1-one?
1-[(4S)-4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]-3-pyridin-2-ylpropan-1-one has a molecular weight of 352.48 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]-3-pyridin-2-ylpropan-1-one is sourced from PubChem (CID 129473864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).