1-[(1S,5R)-6-(1-benzylpiperidin-4-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-(4-chlorophenyl)ethanone

C25H30ClN3O — CID 97401651

IUPAC1-[(1S,5R)-6-(1-benzylpiperidin-4-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-(4-chlorophenyl)ethanone
SMILESO=C(Cc1ccc(Cl)cc1)N1C[C@@H]2CN(C3CCN(Cc4ccccc4)CC3)[C@H]2C1
InChIInChI=1S/C25H30ClN3O/c26-22-8-6-19(7-9-22)14-25(30)28-16-21-17-29(24(21)18-28)23-10-12-27(13-11-23)15-20-4-2-1-3-5-20/h1-9,21,23-24H,10-18H2/t21-,24+/m1/s1
InChIKeyPJEDUDSGQOSVRV-QPPBQGQZSA-N
MW423.99 g/mol
LogP3.69
Rot. Bonds5

About 1-[(1S,5R)-6-(1-benzylpiperidin-4-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-(4-chlorophenyl)ethanone

1-[(1S,5R)-6-(1-benzylpiperidin-4-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-(4-chlorophenyl)ethanone (PubChem CID 97401651) has the molecular formula C25H30ClN3O and a molecular weight of 423.99 g/mol. Its IUPAC name is 1-[(1S,5R)-6-(1-benzylpiperidin-4-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-(4-chlorophenyl)ethanone.

Molecular Properties

Compound Name1-[(1S,5R)-6-(1-benzylpiperidin-4-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-(4-chlorophenyl)ethanone
PubChem CID97401651
Molecular FormulaC25H30ClN3O
Molecular Weight423.99 g/mol
Exact Mass423.21
IUPAC Name1-[(1S,5R)-6-(1-benzylpiperidin-4-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-(4-chlorophenyl)ethanone
SMILESO=C(Cc1ccc(Cl)cc1)N1C[C@@H]2CN(C3CCN(Cc4ccccc4)CC3)[C@H]2C1
InChIInChI=1S/C25H30ClN3O/c26-22-8-6-19(7-9-22)14-25(30)28-16-21-17-29(24(21)18-28)23-10-12-27(13-11-23)15-20-4-2-1-3-5-20/h1-9,21,23-24H,10-18H2/t21-,24+/m1/s1
InChIKeyPJEDUDSGQOSVRV-QPPBQGQZSA-N
XLogP3.69
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.99
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenyl)-1-[6-(2,2-diphenylethyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]ethanone
CID 134075932
6-(1-benzylpiperidin-4-yl)-3-benzylsulfonyl-3,6-diazabicyclo[3.2.0]heptane
CID 134076379
2-(4-chlorophenyl)-1-[2-[(3-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 131651326
2-(1-benzylpiperidin-4-yl)-2-azabicyclo[2.1.1]hexan-5-amine
CID 130871523
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-phenylethanone
CID 110867856
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 78806252
1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazin-1-yl]-2-phenylethanone
CID 59140034
1-[(4aR,8aS)-1-(oxan-4-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone
CID 29002080
1-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone
CID 21241521
2-(4-chlorophenyl)-1-[2-(2,2-dimethylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 134071380
2-(4-chlorophenyl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 113074065
2-(4-chlorophenyl)-1-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]ethanone
CID 99928537

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-6-(1-benzylpiperidin-4-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-(4-chlorophenyl)ethanone?
The IUPAC name of 1-[(1S,5R)-6-(1-benzylpiperidin-4-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-(4-chlorophenyl)ethanone (CID 97401651) is 1-[(1S,5R)-6-(1-benzylpiperidin-4-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-(4-chlorophenyl)ethanone.
What is the SMILES notation for 1-[(1S,5R)-6-(1-benzylpiperidin-4-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-(4-chlorophenyl)ethanone?
The canonical SMILES for 1-[(1S,5R)-6-(1-benzylpiperidin-4-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-(4-chlorophenyl)ethanone is O=C(Cc1ccc(Cl)cc1)N1C[C@@H]2CN(C3CCN(Cc4ccccc4)CC3)[C@H]2C1.
What is the InChIKey of 1-[(1S,5R)-6-(1-benzylpiperidin-4-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-(4-chlorophenyl)ethanone?
The InChIKey is PJEDUDSGQOSVRV-QPPBQGQZSA-N. The full InChI is InChI=1S/C25H30ClN3O/c26-22-8-6-19(7-9-22)14-25(30)28-16-21-17-29(24(21)18-28)23-10-12-27(13-11-23)15-20-4-2-1-3-5-20/h1-9,21,23-24H,10-18H2/t21-,24+/m1/s1.
What are the key properties of 1-[(1S,5R)-6-(1-benzylpiperidin-4-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-(4-chlorophenyl)ethanone?
1-[(1S,5R)-6-(1-benzylpiperidin-4-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-(4-chlorophenyl)ethanone has a molecular weight of 423.99 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-6-(1-benzylpiperidin-4-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-(4-chlorophenyl)ethanone is sourced from PubChem (CID 97401651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).