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

C22H26ClN3O2 — CID 76684522

IUPAC4-(3-chlorophenyl)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one
SMILESO=C1CN(c2cccc(Cl)c2)CCN1CC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C22H26ClN3O2/c23-19-6-3-7-20(12-19)25-10-11-26(22(28)16-25)15-21(27)14-24-9-8-17-4-1-2-5-18(17)13-24/h1-7,12,21,27H,8-11,13-16H2
InChIKeyMNYWSKLJFHPLPG-UHFFFAOYSA-N
MW399.92 g/mol
LogP2.41
Rot. Bonds5

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

4-(3-chlorophenyl)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one (PubChem CID 76684522) has the molecular formula C22H26ClN3O2 and a molecular weight of 399.92 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one.

Molecular Properties

Compound Name4-(3-chlorophenyl)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one
PubChem CID76684522
Molecular FormulaC22H26ClN3O2
Molecular Weight399.92 g/mol
Exact Mass399.17
IUPAC Name4-(3-chlorophenyl)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one
SMILESO=C1CN(c2cccc(Cl)c2)CCN1CC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C22H26ClN3O2/c23-19-6-3-7-20(12-19)25-10-11-26(22(28)16-25)15-21(27)14-24-9-8-17-4-1-2-5-18(17)13-24/h1-7,12,21,27H,8-11,13-16H2
InChIKeyMNYWSKLJFHPLPG-UHFFFAOYSA-N
XLogP2.41
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one?
The IUPAC name of 4-(3-chlorophenyl)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one (CID 76684522) is 4-(3-chlorophenyl)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one.
What is the SMILES notation for 4-(3-chlorophenyl)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one?
The canonical SMILES for 4-(3-chlorophenyl)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one is O=C1CN(c2cccc(Cl)c2)CCN1CC(O)CN1CCc2ccccc2C1.
What is the InChIKey of 4-(3-chlorophenyl)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one?
The InChIKey is MNYWSKLJFHPLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2/c23-19-6-3-7-20(12-19)25-10-11-26(22(28)16-25)15-21(27)14-24-9-8-17-4-1-2-5-18(17)13-24/h1-7,12,21,27H,8-11,13-16H2.
What are the key properties of 4-(3-chlorophenyl)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one?
4-(3-chlorophenyl)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one has a molecular weight of 399.92 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one is sourced from PubChem (CID 76684522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).