3-piperidin-4-yl-2H-isoquinolin-1-one

C14H16N2O — CID 22931182

IUPAC3-piperidin-4-yl-2H-isoquinolin-1-one
SMILESO=c1[nH]c(C2CCNCC2)cc2ccccc12
InChIInChI=1S/C14H16N2O/c17-14-12-4-2-1-3-11(12)9-13(16-14)10-5-7-15-8-6-10/h1-4,9-10,15H,5-8H2,(H,16,17)
InChIKeyQZACQOBVWWIIJM-UHFFFAOYSA-N
MW228.30 g/mol
LogP2.00
Rot. Bonds1

About 3-piperidin-4-yl-2H-isoquinolin-1-one

3-piperidin-4-yl-2H-isoquinolin-1-one (PubChem CID 22931182) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is 3-piperidin-4-yl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-piperidin-4-yl-2H-isoquinolin-1-one
PubChem CID22931182
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC Name3-piperidin-4-yl-2H-isoquinolin-1-one
SMILESO=c1[nH]c(C2CCNCC2)cc2ccccc12
InChIInChI=1S/C14H16N2O/c17-14-12-4-2-1-3-11(12)9-13(16-14)10-5-7-15-8-6-10/h1-4,9-10,15H,5-8H2,(H,16,17)
InChIKeyQZACQOBVWWIIJM-UHFFFAOYSA-N
XLogP2.00
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-piperidin-4-yl-2H-isoquinolin-1-one?
The IUPAC name of 3-piperidin-4-yl-2H-isoquinolin-1-one (CID 22931182) is 3-piperidin-4-yl-2H-isoquinolin-1-one.
What is the SMILES notation for 3-piperidin-4-yl-2H-isoquinolin-1-one?
The canonical SMILES for 3-piperidin-4-yl-2H-isoquinolin-1-one is O=c1[nH]c(C2CCNCC2)cc2ccccc12.
What is the InChIKey of 3-piperidin-4-yl-2H-isoquinolin-1-one?
The InChIKey is QZACQOBVWWIIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c17-14-12-4-2-1-3-11(12)9-13(16-14)10-5-7-15-8-6-10/h1-4,9-10,15H,5-8H2,(H,16,17).
What are the key properties of 3-piperidin-4-yl-2H-isoquinolin-1-one?
3-piperidin-4-yl-2H-isoquinolin-1-one has a molecular weight of 228.30 g/mol, XLogP of 2.00, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-4-yl-2H-isoquinolin-1-one is sourced from PubChem (CID 22931182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).