1-[4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]-4-pyrrol-1-ylbutan-1-one

C21H30N4O — CID 129002934

IUPAC1-[4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]-4-pyrrol-1-ylbutan-1-one
SMILESCN(Cc1ccccn1)C1CCCN(C(=O)CCCn2cccc2)CC1
InChIInChI=1S/C21H30N4O/c1-23(18-19-8-2-3-12-22-19)20-9-6-16-25(17-11-20)21(26)10-7-15-24-13-4-5-14-24/h2-5,8,12-14,20H,6-7,9-11,15-18H2,1H3
InChIKeyGQJAUHSOWXQVAK-UHFFFAOYSA-N
MW354.50 g/mol
LogP3.18
Rot. Bonds7

About 1-[4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]-4-pyrrol-1-ylbutan-1-one

1-[4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]-4-pyrrol-1-ylbutan-1-one (PubChem CID 129002934) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 1-[4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]-4-pyrrol-1-ylbutan-1-one.

Molecular Properties

Compound Name1-[4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]-4-pyrrol-1-ylbutan-1-one
PubChem CID129002934
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name1-[4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]-4-pyrrol-1-ylbutan-1-one
SMILESCN(Cc1ccccn1)C1CCCN(C(=O)CCCn2cccc2)CC1
InChIInChI=1S/C21H30N4O/c1-23(18-19-8-2-3-12-22-19)20-9-6-16-25(17-11-20)21(26)10-7-15-24-13-4-5-14-24/h2-5,8,12-14,20H,6-7,9-11,15-18H2,1H3
InChIKeyGQJAUHSOWXQVAK-UHFFFAOYSA-N
XLogP3.18
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4S)-4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]-3-pyridin-2-ylpropan-1-one
CID 129473864
1-[4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]-3-pyridin-2-ylpropan-1-one
CID 129005727
1-[3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-4-pyrrol-1-ylbutan-1-one
CID 128999819
1-[4-[methyl(pyridin-2-ylmethyl)amino]piperidin-1-yl]ethanone
CID 83290596
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
(3-methyl-1,2-oxazol-5-yl)-[4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]methanone
CID 128967603

Frequently Asked Questions

What is the IUPAC name of 1-[4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]-4-pyrrol-1-ylbutan-1-one?
The IUPAC name of 1-[4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]-4-pyrrol-1-ylbutan-1-one (CID 129002934) is 1-[4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]-4-pyrrol-1-ylbutan-1-one.
What is the SMILES notation for 1-[4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]-4-pyrrol-1-ylbutan-1-one?
The canonical SMILES for 1-[4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]-4-pyrrol-1-ylbutan-1-one is CN(Cc1ccccn1)C1CCCN(C(=O)CCCn2cccc2)CC1.
What is the InChIKey of 1-[4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]-4-pyrrol-1-ylbutan-1-one?
The InChIKey is GQJAUHSOWXQVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-23(18-19-8-2-3-12-22-19)20-9-6-16-25(17-11-20)21(26)10-7-15-24-13-4-5-14-24/h2-5,8,12-14,20H,6-7,9-11,15-18H2,1H3.
What are the key properties of 1-[4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]-4-pyrrol-1-ylbutan-1-one?
1-[4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]-4-pyrrol-1-ylbutan-1-one has a molecular weight of 354.50 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]-4-pyrrol-1-ylbutan-1-one is sourced from PubChem (CID 129002934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).