5-[4,4-bis(hydroxymethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile

C17H19N3O3 — CID 158942637

IUPAC5-[4,4-bis(hydroxymethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile
SMILESN#CC1=C(N2CCC(CO)(CO)CC2)c2ccncc2CC1=O
InChIInChI=1S/C17H19N3O3/c18-8-14-15(23)7-12-9-19-4-1-13(12)16(14)20-5-2-17(10-21,11-22)3-6-20/h1,4,9,21-22H,2-3,5-7,10-11H2
InChIKeySCVSZYRDQBPEGU-UHFFFAOYSA-N
MW313.36 g/mol
LogP0.51
Rot. Bonds3

About 5-[4,4-bis(hydroxymethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile

5-[4,4-bis(hydroxymethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile (PubChem CID 158942637) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 5-[4,4-bis(hydroxymethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name5-[4,4-bis(hydroxymethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile
PubChem CID158942637
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name5-[4,4-bis(hydroxymethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile
SMILESN#CC1=C(N2CCC(CO)(CO)CC2)c2ccncc2CC1=O
InChIInChI=1S/C17H19N3O3/c18-8-14-15(23)7-12-9-19-4-1-13(12)16(14)20-5-2-17(10-21,11-22)3-6-20/h1,4,9,21-22H,2-3,5-7,10-11H2
InChIKeySCVSZYRDQBPEGU-UHFFFAOYSA-N
XLogP0.51
TPSA97.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4,4-bis(hydroxymethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile?
The IUPAC name of 5-[4,4-bis(hydroxymethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile (CID 158942637) is 5-[4,4-bis(hydroxymethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile.
What is the SMILES notation for 5-[4,4-bis(hydroxymethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile?
The canonical SMILES for 5-[4,4-bis(hydroxymethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile is N#CC1=C(N2CCC(CO)(CO)CC2)c2ccncc2CC1=O.
What is the InChIKey of 5-[4,4-bis(hydroxymethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile?
The InChIKey is SCVSZYRDQBPEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c18-8-14-15(23)7-12-9-19-4-1-13(12)16(14)20-5-2-17(10-21,11-22)3-6-20/h1,4,9,21-22H,2-3,5-7,10-11H2.
What are the key properties of 5-[4,4-bis(hydroxymethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile?
5-[4,4-bis(hydroxymethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile has a molecular weight of 313.36 g/mol, XLogP of 0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4,4-bis(hydroxymethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile is sourced from PubChem (CID 158942637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).