1-[2-(hydroxymethyl)piperidin-1-yl]isoquinoline-3-carboxylic acid

C16H18N2O3 — CID 61407165

IUPAC1-[2-(hydroxymethyl)piperidin-1-yl]isoquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2ccccc2c(N2CCCCC2CO)n1
InChIInChI=1S/C16H18N2O3/c19-10-12-6-3-4-8-18(12)15-13-7-2-1-5-11(13)9-14(17-15)16(20)21/h1-2,5,7,9,12,19H,3-4,6,8,10H2,(H,20,21)
InChIKeyJWLBPLIXXLFGCI-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.28
Rot. Bonds3

About 1-[2-(hydroxymethyl)piperidin-1-yl]isoquinoline-3-carboxylic acid

1-[2-(hydroxymethyl)piperidin-1-yl]isoquinoline-3-carboxylic acid (PubChem CID 61407165) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)piperidin-1-yl]isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)piperidin-1-yl]isoquinoline-3-carboxylic acid
PubChem CID61407165
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name1-[2-(hydroxymethyl)piperidin-1-yl]isoquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2ccccc2c(N2CCCCC2CO)n1
InChIInChI=1S/C16H18N2O3/c19-10-12-6-3-4-8-18(12)15-13-7-2-1-5-11(13)9-14(17-15)16(20)21/h1-2,5,7,9,12,19H,3-4,6,8,10H2,(H,20,21)
InChIKeyJWLBPLIXXLFGCI-UHFFFAOYSA-N
XLogP2.28
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)piperidin-1-yl]isoquinoline-3-carboxylic acid?
The IUPAC name of 1-[2-(hydroxymethyl)piperidin-1-yl]isoquinoline-3-carboxylic acid (CID 61407165) is 1-[2-(hydroxymethyl)piperidin-1-yl]isoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[2-(hydroxymethyl)piperidin-1-yl]isoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[2-(hydroxymethyl)piperidin-1-yl]isoquinoline-3-carboxylic acid is O=C(O)c1cc2ccccc2c(N2CCCCC2CO)n1.
What is the InChIKey of 1-[2-(hydroxymethyl)piperidin-1-yl]isoquinoline-3-carboxylic acid?
The InChIKey is JWLBPLIXXLFGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c19-10-12-6-3-4-8-18(12)15-13-7-2-1-5-11(13)9-14(17-15)16(20)21/h1-2,5,7,9,12,19H,3-4,6,8,10H2,(H,20,21).
What are the key properties of 1-[2-(hydroxymethyl)piperidin-1-yl]isoquinoline-3-carboxylic acid?
1-[2-(hydroxymethyl)piperidin-1-yl]isoquinoline-3-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)piperidin-1-yl]isoquinoline-3-carboxylic acid is sourced from PubChem (CID 61407165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).