1-(2-hydroxypropylamino)isoquinoline-7-carboxylic acid

C13H14N2O3 — CID 82571138

IUPAC1-(2-hydroxypropylamino)isoquinoline-7-carboxylic acid
SMILESCC(O)CNc1nccc2ccc(C(=O)O)cc12
InChIInChI=1S/C13H14N2O3/c1-8(16)7-15-12-11-6-10(13(17)18)3-2-9(11)4-5-14-12/h2-6,8,16H,7H2,1H3,(H,14,15)(H,17,18)
InChIKeyBSNBMVRZEHYPKU-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.73
Rot. Bonds4

About 1-(2-hydroxypropylamino)isoquinoline-7-carboxylic acid

1-(2-hydroxypropylamino)isoquinoline-7-carboxylic acid (PubChem CID 82571138) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 1-(2-hydroxypropylamino)isoquinoline-7-carboxylic acid.

Molecular Properties

Compound Name1-(2-hydroxypropylamino)isoquinoline-7-carboxylic acid
PubChem CID82571138
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name1-(2-hydroxypropylamino)isoquinoline-7-carboxylic acid
SMILESCC(O)CNc1nccc2ccc(C(=O)O)cc12
InChIInChI=1S/C13H14N2O3/c1-8(16)7-15-12-11-6-10(13(17)18)3-2-9(11)4-5-14-12/h2-6,8,16H,7H2,1H3,(H,14,15)(H,17,18)
InChIKeyBSNBMVRZEHYPKU-UHFFFAOYSA-N
XLogP1.73
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxypropylamino)isoquinoline-7-carboxylic acid?
The IUPAC name of 1-(2-hydroxypropylamino)isoquinoline-7-carboxylic acid (CID 82571138) is 1-(2-hydroxypropylamino)isoquinoline-7-carboxylic acid.
What is the SMILES notation for 1-(2-hydroxypropylamino)isoquinoline-7-carboxylic acid?
The canonical SMILES for 1-(2-hydroxypropylamino)isoquinoline-7-carboxylic acid is CC(O)CNc1nccc2ccc(C(=O)O)cc12.
What is the InChIKey of 1-(2-hydroxypropylamino)isoquinoline-7-carboxylic acid?
The InChIKey is BSNBMVRZEHYPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-8(16)7-15-12-11-6-10(13(17)18)3-2-9(11)4-5-14-12/h2-6,8,16H,7H2,1H3,(H,14,15)(H,17,18).
What are the key properties of 1-(2-hydroxypropylamino)isoquinoline-7-carboxylic acid?
1-(2-hydroxypropylamino)isoquinoline-7-carboxylic acid has a molecular weight of 246.27 g/mol, XLogP of 1.73, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxypropylamino)isoquinoline-7-carboxylic acid is sourced from PubChem (CID 82571138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).