3-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one

C26H38N4O — CID 110261906

IUPAC3-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one
SMILESCCn1cc(CN2CCC(C3CCCCN(CCc4ccccc4)C3=O)CC2)c(C)n1
InChIInChI=1S/C26H38N4O/c1-3-30-20-24(21(2)27-30)19-28-16-13-23(14-17-28)25-11-7-8-15-29(26(25)31)18-12-22-9-5-4-6-10-22/h4-6,9-10,20,23,25H,3,7-8,11-19H2,1-2H3
InChIKeySQKOBUGAQPCWKB-UHFFFAOYSA-N
MW422.62 g/mol
LogP4.29
Rot. Bonds7

About 3-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one

3-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one (PubChem CID 110261906) has the molecular formula C26H38N4O and a molecular weight of 422.62 g/mol. Its IUPAC name is 3-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one.

Molecular Properties

Compound Name3-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one
PubChem CID110261906
Molecular FormulaC26H38N4O
Molecular Weight422.62 g/mol
Exact Mass422.30
IUPAC Name3-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one
SMILESCCn1cc(CN2CCC(C3CCCCN(CCc4ccccc4)C3=O)CC2)c(C)n1
InChIInChI=1S/C26H38N4O/c1-3-30-20-24(21(2)27-30)19-28-16-13-23(14-17-28)25-11-7-8-15-29(26(25)31)18-12-22-9-5-4-6-10-22/h4-6,9-10,20,23,25H,3,7-8,11-19H2,1-2H3
InChIKeySQKOBUGAQPCWKB-UHFFFAOYSA-N
XLogP4.29
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.62
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-4-yl]-1-(2-phenylethyl)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

N-[4-[[4-[(3S)-2-oxo-1-(2-phenylethyl)azepan-3-yl]piperidin-1-yl]methyl]phenyl]acetamide
CID 95832143
(3R)-3-(1-cyclopentylpiperidin-4-yl)-1-(2-phenylethyl)azepan-2-one
CID 92631748
(3R)-1-(2-phenylethyl)-3-piperidin-4-ylazepan-2-one
CID 124953467
1-benzylsulfonyl-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine
CID 22208461
(3S)-3-[1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one
CID 92631310
2-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-4-yl]-1-phenyl-2-azaspiro[3.5]nonan-3-one
CID 146072034
(5aS,9aR)-7-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methyl-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione
CID 170912027
3-[1-[3-(2-methylimidazol-1-yl)propanoyl]piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one
CID 110261900
1-(benzenesulfonyl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine
CID 22208440
(3S)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-1-methylazepan-2-one
CID 95832113
N-benzyl-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199726
1-benzyl-3-(1-benzylpiperidin-4-yl)azetidin-2-one
CID 10382254

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one?
The IUPAC name of 3-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one (CID 110261906) is 3-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one.
What is the SMILES notation for 3-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one?
The canonical SMILES for 3-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one is CCn1cc(CN2CCC(C3CCCCN(CCc4ccccc4)C3=O)CC2)c(C)n1.
What is the InChIKey of 3-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one?
The InChIKey is SQKOBUGAQPCWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O/c1-3-30-20-24(21(2)27-30)19-28-16-13-23(14-17-28)25-11-7-8-15-29(26(25)31)18-12-22-9-5-4-6-10-22/h4-6,9-10,20,23,25H,3,7-8,11-19H2,1-2H3.
What are the key properties of 3-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one?
3-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one has a molecular weight of 422.62 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one is sourced from PubChem (CID 110261906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).