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

C21H31N3O3 — CID 76684724

IUPAC1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(oxan-4-yl)piperazin-2-one
SMILESO=C1CN(C2CCOCC2)CCN1CC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C21H31N3O3/c25-20(14-22-8-5-17-3-1-2-4-18(17)13-22)15-24-10-9-23(16-21(24)26)19-6-11-27-12-7-19/h1-4,19-20,25H,5-16H2
InChIKeyAGRYWKQZCPSHMB-UHFFFAOYSA-N
MW373.50 g/mol
LogP0.73
Rot. Bonds5

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

1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(oxan-4-yl)piperazin-2-one (PubChem CID 76684724) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(oxan-4-yl)piperazin-2-one.

Molecular Properties

Compound Name1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(oxan-4-yl)piperazin-2-one
PubChem CID76684724
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(oxan-4-yl)piperazin-2-one
SMILESO=C1CN(C2CCOCC2)CCN1CC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C21H31N3O3/c25-20(14-22-8-5-17-3-1-2-4-18(17)13-22)15-24-10-9-23(16-21(24)26)19-6-11-27-12-7-19/h1-4,19-20,25H,5-16H2
InChIKeyAGRYWKQZCPSHMB-UHFFFAOYSA-N
XLogP0.73
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(oxan-4-yl)piperazin-2-one?
The IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(oxan-4-yl)piperazin-2-one (CID 76684724) is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(oxan-4-yl)piperazin-2-one.
What is the SMILES notation for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(oxan-4-yl)piperazin-2-one?
The canonical SMILES for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(oxan-4-yl)piperazin-2-one is O=C1CN(C2CCOCC2)CCN1CC(O)CN1CCc2ccccc2C1.
What is the InChIKey of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(oxan-4-yl)piperazin-2-one?
The InChIKey is AGRYWKQZCPSHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c25-20(14-22-8-5-17-3-1-2-4-18(17)13-22)15-24-10-9-23(16-21(24)26)19-6-11-27-12-7-19/h1-4,19-20,25H,5-16H2.
What are the key properties of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(oxan-4-yl)piperazin-2-one?
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(oxan-4-yl)piperazin-2-one has a molecular weight of 373.50 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(oxan-4-yl)piperazin-2-one is sourced from PubChem (CID 76684724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).