5-[4-(2-hydroxyethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile

C17H19N3O2 — CID 158317771

IUPAC5-[4-(2-hydroxyethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile
SMILESN#CC1=C(N2CCC(CCO)CC2)c2ccncc2CC1=O
InChIInChI=1S/C17H19N3O2/c18-10-15-16(22)9-13-11-19-5-1-14(13)17(15)20-6-2-12(3-7-20)4-8-21/h1,5,11-12,21H,2-4,6-9H2
InChIKeyGOLZGHCVZUDNBE-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.54
Rot. Bonds3

About 5-[4-(2-hydroxyethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile

5-[4-(2-hydroxyethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile (PubChem CID 158317771) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 5-[4-(2-hydroxyethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name5-[4-(2-hydroxyethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile
PubChem CID158317771
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name5-[4-(2-hydroxyethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile
SMILESN#CC1=C(N2CCC(CCO)CC2)c2ccncc2CC1=O
InChIInChI=1S/C17H19N3O2/c18-10-15-16(22)9-13-11-19-5-1-14(13)17(15)20-6-2-12(3-7-20)4-8-21/h1,5,11-12,21H,2-4,6-9H2
InChIKeyGOLZGHCVZUDNBE-UHFFFAOYSA-N
XLogP1.54
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-hydroxyethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile?
The IUPAC name of 5-[4-(2-hydroxyethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile (CID 158317771) is 5-[4-(2-hydroxyethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile.
What is the SMILES notation for 5-[4-(2-hydroxyethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile?
The canonical SMILES for 5-[4-(2-hydroxyethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile is N#CC1=C(N2CCC(CCO)CC2)c2ccncc2CC1=O.
What is the InChIKey of 5-[4-(2-hydroxyethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile?
The InChIKey is GOLZGHCVZUDNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c18-10-15-16(22)9-13-11-19-5-1-14(13)17(15)20-6-2-12(3-7-20)4-8-21/h1,5,11-12,21H,2-4,6-9H2.
What are the key properties of 5-[4-(2-hydroxyethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile?
5-[4-(2-hydroxyethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile has a molecular weight of 297.36 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-hydroxyethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile is sourced from PubChem (CID 158317771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).