3-piperazin-1-yl-2H-isoquinolin-1-one

C13H15N3O — CID 54939199

IUPAC3-piperazin-1-yl-2H-isoquinolin-1-one
SMILESO=c1[nH]c(N2CCNCC2)cc2ccccc12
InChIInChI=1S/C13H15N3O/c17-13-11-4-2-1-3-10(11)9-12(15-13)16-7-5-14-6-8-16/h1-4,9,14H,5-8H2,(H,15,17)
InChIKeyBKRNXXZHPRGPEQ-UHFFFAOYSA-N
MW229.28 g/mol
LogP0.94
Rot. Bonds1

About 3-piperazin-1-yl-2H-isoquinolin-1-one

3-piperazin-1-yl-2H-isoquinolin-1-one (PubChem CID 54939199) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-piperazin-1-yl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-piperazin-1-yl-2H-isoquinolin-1-one
PubChem CID54939199
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name3-piperazin-1-yl-2H-isoquinolin-1-one
SMILESO=c1[nH]c(N2CCNCC2)cc2ccccc12
InChIInChI=1S/C13H15N3O/c17-13-11-4-2-1-3-10(11)9-12(15-13)16-7-5-14-6-8-16/h1-4,9,14H,5-8H2,(H,15,17)
InChIKeyBKRNXXZHPRGPEQ-UHFFFAOYSA-N
XLogP0.94
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-piperazin-1-yl-2H-isoquinolin-1-one?
The IUPAC name of 3-piperazin-1-yl-2H-isoquinolin-1-one (CID 54939199) is 3-piperazin-1-yl-2H-isoquinolin-1-one.
What is the SMILES notation for 3-piperazin-1-yl-2H-isoquinolin-1-one?
The canonical SMILES for 3-piperazin-1-yl-2H-isoquinolin-1-one is O=c1[nH]c(N2CCNCC2)cc2ccccc12.
What is the InChIKey of 3-piperazin-1-yl-2H-isoquinolin-1-one?
The InChIKey is BKRNXXZHPRGPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c17-13-11-4-2-1-3-10(11)9-12(15-13)16-7-5-14-6-8-16/h1-4,9,14H,5-8H2,(H,15,17).
What are the key properties of 3-piperazin-1-yl-2H-isoquinolin-1-one?
3-piperazin-1-yl-2H-isoquinolin-1-one has a molecular weight of 229.28 g/mol, XLogP of 0.94, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperazin-1-yl-2H-isoquinolin-1-one is sourced from PubChem (CID 54939199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).