(3S)-1-benzyl-3-methyl-3-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]azepan-2-one

C26H33N3O2 — CID 95832138

IUPAC(3S)-1-benzyl-3-methyl-3-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]azepan-2-one
SMILESC[C@@]1(C2CCN(C(=O)Cc3ccccn3)CC2)CCCCN(Cc2ccccc2)C1=O
InChIInChI=1S/C26H33N3O2/c1-26(14-6-8-16-29(25(26)31)20-21-9-3-2-4-10-21)22-12-17-28(18-13-22)24(30)19-23-11-5-7-15-27-23/h2-5,7,9-11,15,22H,6,8,12-14,16-20H2,1H3/t26-/m0/s1
InChIKeyAFRPUWZVQPWFKN-SANMLTNESA-N
MW419.57 g/mol
LogP4.08
Rot. Bonds5

About (3S)-1-benzyl-3-methyl-3-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]azepan-2-one

(3S)-1-benzyl-3-methyl-3-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]azepan-2-one (PubChem CID 95832138) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is (3S)-1-benzyl-3-methyl-3-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]azepan-2-one.

Molecular Properties

Compound Name(3S)-1-benzyl-3-methyl-3-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]azepan-2-one
PubChem CID95832138
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC Name(3S)-1-benzyl-3-methyl-3-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]azepan-2-one
SMILESC[C@@]1(C2CCN(C(=O)Cc3ccccn3)CC2)CCCCN(Cc2ccccc2)C1=O
InChIInChI=1S/C26H33N3O2/c1-26(14-6-8-16-29(25(26)31)20-21-9-3-2-4-10-21)22-12-17-28(18-13-22)24(30)19-23-11-5-7-15-27-23/h2-5,7,9-11,15,22H,6,8,12-14,16-20H2,1H3/t26-/m0/s1
InChIKeyAFRPUWZVQPWFKN-SANMLTNESA-N
XLogP4.08
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S)-1-benzyl-3-methyl-3-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]azepan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-3-methyl-3-[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]azepan-2-one
CID 110261947
(3R)-1-benzyl-3-methyl-3-[1-(pyrazine-2-carbonyl)piperidin-4-yl]azepan-2-one
CID 95832139
3-methyl-1-(2-phenylethyl)-3-(1-propanoylpiperidin-4-yl)azepan-2-one
CID 110261979
(4S)-4-phenyl-8-(2-pyridin-2-ylacetyl)-2,8-diazaspiro[4.5]decan-1-one
CID 97452786
(3S)-3-methyl-3-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one
CID 92631297
3-methyl-3-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one
CID 110261956
(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
1-(2-pyridin-2-ylacetyl)piperidine-4-carboxamide
CID 110696934
1-(3-hydroxy-4,4-dimethylpiperidin-1-yl)-2-pyridin-2-ylethanone
CID 115276738
(5S)-7-(3-phenylpropyl)-2-(2-pyridin-2-ylacetyl)-2,7-diazaspiro[4.5]decan-6-one
CID 42197713
1-(3-methylpiperidin-1-yl)-2-pyridin-2-ylethanone
CID 110696959

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-3-methyl-3-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]azepan-2-one?
The IUPAC name of (3S)-1-benzyl-3-methyl-3-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]azepan-2-one (CID 95832138) is (3S)-1-benzyl-3-methyl-3-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]azepan-2-one.
What is the SMILES notation for (3S)-1-benzyl-3-methyl-3-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]azepan-2-one?
The canonical SMILES for (3S)-1-benzyl-3-methyl-3-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]azepan-2-one is C[C@@]1(C2CCN(C(=O)Cc3ccccn3)CC2)CCCCN(Cc2ccccc2)C1=O.
What is the InChIKey of (3S)-1-benzyl-3-methyl-3-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]azepan-2-one?
The InChIKey is AFRPUWZVQPWFKN-SANMLTNESA-N. The full InChI is InChI=1S/C26H33N3O2/c1-26(14-6-8-16-29(25(26)31)20-21-9-3-2-4-10-21)22-12-17-28(18-13-22)24(30)19-23-11-5-7-15-27-23/h2-5,7,9-11,15,22H,6,8,12-14,16-20H2,1H3/t26-/m0/s1.
What are the key properties of (3S)-1-benzyl-3-methyl-3-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]azepan-2-one?
(3S)-1-benzyl-3-methyl-3-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]azepan-2-one has a molecular weight of 419.57 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-3-methyl-3-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]azepan-2-one is sourced from PubChem (CID 95832138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).