(3R)-1-methyl-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]azepan-2-one

C18H26N4O2 — CID 164640933

IUPAC(3R)-1-methyl-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]azepan-2-one
SMILESCN1CCCC[C@H](CC(=O)N2CCN(c3ccccn3)CC2)C1=O
InChIInChI=1S/C18H26N4O2/c1-20-9-5-3-6-15(18(20)24)14-17(23)22-12-10-21(11-13-22)16-7-2-4-8-19-16/h2,4,7-8,15H,3,5-6,9-14H2,1H3/t15-/m1/s1
InChIKeyDDIZEUQHHAAXHK-OAHLLOKOSA-N
MW330.43 g/mol
LogP1.38
Rot. Bonds3

About (3R)-1-methyl-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]azepan-2-one

(3R)-1-methyl-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]azepan-2-one (PubChem CID 164640933) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is (3R)-1-methyl-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]azepan-2-one.

Molecular Properties

Compound Name(3R)-1-methyl-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]azepan-2-one
PubChem CID164640933
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Name(3R)-1-methyl-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]azepan-2-one
SMILESCN1CCCC[C@H](CC(=O)N2CCN(c3ccccn3)CC2)C1=O
InChIInChI=1S/C18H26N4O2/c1-20-9-5-3-6-15(18(20)24)14-17(23)22-12-10-21(11-13-22)16-7-2-4-8-19-16/h2,4,7-8,15H,3,5-6,9-14H2,1H3/t15-/m1/s1
InChIKeyDDIZEUQHHAAXHK-OAHLLOKOSA-N
XLogP1.38
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R)-1-methyl-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]azepan-2-one with MolForge

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Related Compounds

(3aS,7aS)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7974830
1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 18714915
2-(2-ethylpiperidin-1-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 109004744
(1-methylpiperidin-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 110854882
1-(4-pyridin-2-ylpiperazin-1-yl)-2-(thian-4-yl)ethanone
CID 110854887
(3aS,7aS)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 92543665
N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]cyclohexanecarboxamide
CID 3681923
2-nitro-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 108814544
1-(4-methylpiperidin-1-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 109014349
(5R)-3-benzyl-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]imidazolidine-2,4-dione
CID 124861250
3-(propan-2-ylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 60854319
3-(cyclopropylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 60842626

Frequently Asked Questions

What is the IUPAC name of (3R)-1-methyl-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]azepan-2-one?
The IUPAC name of (3R)-1-methyl-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]azepan-2-one (CID 164640933) is (3R)-1-methyl-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]azepan-2-one.
What is the SMILES notation for (3R)-1-methyl-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]azepan-2-one?
The canonical SMILES for (3R)-1-methyl-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]azepan-2-one is CN1CCCC[C@H](CC(=O)N2CCN(c3ccccn3)CC2)C1=O.
What is the InChIKey of (3R)-1-methyl-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]azepan-2-one?
The InChIKey is DDIZEUQHHAAXHK-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H26N4O2/c1-20-9-5-3-6-15(18(20)24)14-17(23)22-12-10-21(11-13-22)16-7-2-4-8-19-16/h2,4,7-8,15H,3,5-6,9-14H2,1H3/t15-/m1/s1.
What are the key properties of (3R)-1-methyl-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]azepan-2-one?
(3R)-1-methyl-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]azepan-2-one has a molecular weight of 330.43 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-methyl-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]azepan-2-one is sourced from PubChem (CID 164640933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).