4-benzyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one

C23H29N3O2 — CID 76684725

IUPAC4-benzyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one
SMILESO=C1CN(Cc2ccccc2)CCN1CC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C23H29N3O2/c27-22(16-24-11-10-20-8-4-5-9-21(20)15-24)17-26-13-12-25(18-23(26)28)14-19-6-2-1-3-7-19/h1-9,22,27H,10-18H2
InChIKeyPHVYZQZHOQPHBC-UHFFFAOYSA-N
MW379.50 g/mol
LogP1.75
Rot. Bonds6

About 4-benzyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one

4-benzyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one (PubChem CID 76684725) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is 4-benzyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one.

Molecular Properties

Compound Name4-benzyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one
PubChem CID76684725
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name4-benzyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one
SMILESO=C1CN(Cc2ccccc2)CCN1CC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C23H29N3O2/c27-22(16-24-11-10-20-8-4-5-9-21(20)15-24)17-26-13-12-25(18-23(26)28)14-19-6-2-1-3-7-19/h1-9,22,27H,10-18H2
InChIKeyPHVYZQZHOQPHBC-UHFFFAOYSA-N
XLogP1.75
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-benzyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one with MolForge

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Related Compounds

1-(8-fluoro-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone
CID 59396210
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2S)-2-hydroxybutyl]amino]ethanone
CID 59396356
1-(1-cyclohexyl-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone
CID 59396534
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxybutyl]amino]ethanone
CID 59396624
2-(4-benzylpiperidin-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 2095180
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone
CID 25119161
2-[[(2R)-2-hydroxypropyl]amino]-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 25119164
1-(1-cyclohexyl-7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone
CID 59396275
1-(1-cyclohexyl-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone
CID 59396283
2-[[(2R)-2-hydroxypropyl]amino]-1-(8-methyl-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 59396298
1-[(1S)-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2R)-2-hydroxypropyl]amino]ethanone
CID 59396449
1-(1-cyclohexyl-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone
CID 59396548

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one?
The IUPAC name of 4-benzyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one (CID 76684725) is 4-benzyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one.
What is the SMILES notation for 4-benzyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one?
The canonical SMILES for 4-benzyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one is O=C1CN(Cc2ccccc2)CCN1CC(O)CN1CCc2ccccc2C1.
What is the InChIKey of 4-benzyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one?
The InChIKey is PHVYZQZHOQPHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2/c27-22(16-24-11-10-20-8-4-5-9-21(20)15-24)17-26-13-12-25(18-23(26)28)14-19-6-2-1-3-7-19/h1-9,22,27H,10-18H2.
What are the key properties of 4-benzyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one?
4-benzyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one has a molecular weight of 379.50 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one is sourced from PubChem (CID 76684725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).