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

C16H17N3O2 — CID 158827705

IUPAC5-[4-(hydroxymethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile
SMILESN#CC1=C(N2CCC(CO)CC2)c2ccncc2CC1=O
InChIInChI=1S/C16H17N3O2/c17-8-14-15(21)7-12-9-18-4-1-13(12)16(14)19-5-2-11(10-20)3-6-19/h1,4,9,11,20H,2-3,5-7,10H2
InChIKeyIWQMJUGOXMAOFH-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.15
Rot. Bonds2

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

5-[4-(hydroxymethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile (PubChem CID 158827705) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 5-[4-(hydroxymethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name5-[4-(hydroxymethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile
PubChem CID158827705
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name5-[4-(hydroxymethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile
SMILESN#CC1=C(N2CCC(CO)CC2)c2ccncc2CC1=O
InChIInChI=1S/C16H17N3O2/c17-8-14-15(21)7-12-9-18-4-1-13(12)16(14)19-5-2-11(10-20)3-6-19/h1,4,9,11,20H,2-3,5-7,10H2
InChIKeyIWQMJUGOXMAOFH-UHFFFAOYSA-N
XLogP1.15
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(hydroxymethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile?
The IUPAC name of 5-[4-(hydroxymethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile (CID 158827705) is 5-[4-(hydroxymethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile.
What is the SMILES notation for 5-[4-(hydroxymethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile?
The canonical SMILES for 5-[4-(hydroxymethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile is N#CC1=C(N2CCC(CO)CC2)c2ccncc2CC1=O.
What is the InChIKey of 5-[4-(hydroxymethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile?
The InChIKey is IWQMJUGOXMAOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c17-8-14-15(21)7-12-9-18-4-1-13(12)16(14)19-5-2-11(10-20)3-6-19/h1,4,9,11,20H,2-3,5-7,10H2.
What are the key properties of 5-[4-(hydroxymethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile?
5-[4-(hydroxymethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile has a molecular weight of 283.33 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(hydroxymethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile is sourced from PubChem (CID 158827705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).