1-benzyl-3-methyl-3-[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]azepan-2-one

C25H37N3O2 — CID 110261947

IUPAC1-benzyl-3-methyl-3-[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]azepan-2-one
SMILESCC1(C2CCN(CC(=O)N3CCCC3)CC2)CCCCN(Cc2ccccc2)C1=O
InChIInChI=1S/C25H37N3O2/c1-25(13-5-6-16-28(24(25)30)19-21-9-3-2-4-10-21)22-11-17-26(18-12-22)20-23(29)27-14-7-8-15-27/h2-4,9-10,22H,5-8,11-20H2,1H3
InChIKeyRGJWMWASQPRMSP-UHFFFAOYSA-N
MW411.59 g/mol
LogP3.54
Rot. Bonds5

About 1-benzyl-3-methyl-3-[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]azepan-2-one

1-benzyl-3-methyl-3-[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]azepan-2-one (PubChem CID 110261947) has the molecular formula C25H37N3O2 and a molecular weight of 411.59 g/mol. Its IUPAC name is 1-benzyl-3-methyl-3-[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]azepan-2-one.

Molecular Properties

Compound Name1-benzyl-3-methyl-3-[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]azepan-2-one
PubChem CID110261947
Molecular FormulaC25H37N3O2
Molecular Weight411.59 g/mol
Exact Mass411.29
IUPAC Name1-benzyl-3-methyl-3-[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]azepan-2-one
SMILESCC1(C2CCN(CC(=O)N3CCCC3)CC2)CCCCN(Cc2ccccc2)C1=O
InChIInChI=1S/C25H37N3O2/c1-25(13-5-6-16-28(24(25)30)19-21-9-3-2-4-10-21)22-11-17-26(18-12-22)20-23(29)27-14-7-8-15-27/h2-4,9-10,22H,5-8,11-20H2,1H3
InChIKeyRGJWMWASQPRMSP-UHFFFAOYSA-N
XLogP3.54
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-benzyl-3-methyl-3-[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]azepan-2-one with MolForge

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Related Compounds

3-methyl-3-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one
CID 110261956
(3S)-1-benzyl-3-methyl-3-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]azepan-2-one
CID 95832138
3-methyl-1-(2-phenylethyl)-3-(1-propanoylpiperidin-4-yl)azepan-2-one
CID 110261979
(3R)-1-benzyl-3-methyl-3-[1-(pyrazine-2-carbonyl)piperidin-4-yl]azepan-2-one
CID 95832139
(3R)-1-benzyl-3-[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]azepan-2-one
CID 92631303
1,3-dimethyl-3-[1-(2-phenylethyl)piperidin-4-yl]azepan-2-one
CID 110261989
1-(azepan-1-yl)-2-(4-benzylpiperazin-1-yl)ethanone chloride
CID 53350851
(3S)-3-methyl-3-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one
CID 92631297
(3S)-3-[1-(2,4-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-3-methyl-1-(2-phenylethyl)azepan-2-one
CID 92631337
3-[1-(2,4-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-3-methyl-1-(2-phenylethyl)azepan-2-one
CID 110261891
2-(azepan-1-yl)-1-(4-benzylpiperazin-1-yl)ethanone
CID 109002010
1-benzyl-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 78858914

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-methyl-3-[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]azepan-2-one?
The IUPAC name of 1-benzyl-3-methyl-3-[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]azepan-2-one (CID 110261947) is 1-benzyl-3-methyl-3-[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]azepan-2-one.
What is the SMILES notation for 1-benzyl-3-methyl-3-[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]azepan-2-one?
The canonical SMILES for 1-benzyl-3-methyl-3-[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]azepan-2-one is CC1(C2CCN(CC(=O)N3CCCC3)CC2)CCCCN(Cc2ccccc2)C1=O.
What is the InChIKey of 1-benzyl-3-methyl-3-[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]azepan-2-one?
The InChIKey is RGJWMWASQPRMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O2/c1-25(13-5-6-16-28(24(25)30)19-21-9-3-2-4-10-21)22-11-17-26(18-12-22)20-23(29)27-14-7-8-15-27/h2-4,9-10,22H,5-8,11-20H2,1H3.
What are the key properties of 1-benzyl-3-methyl-3-[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]azepan-2-one?
1-benzyl-3-methyl-3-[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]azepan-2-one has a molecular weight of 411.59 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methyl-3-[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]azepan-2-one is sourced from PubChem (CID 110261947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).