2-[[7-hydroxy-4-(hydroxymethyl)isoquinoline-3-carbonyl]amino]acetic acid

C13H12N2O5 — CID 90865270

IUPAC2-[[7-hydroxy-4-(hydroxymethyl)isoquinoline-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ncc2cc(O)ccc2c1CO
InChIInChI=1S/C13H12N2O5/c16-6-10-9-2-1-8(17)3-7(9)4-14-12(10)13(20)15-5-11(18)19/h1-4,16-17H,5-6H2,(H,15,20)(H,18,19)
InChIKeyBGBDARJGACYUSO-UHFFFAOYSA-N
MW276.25 g/mol
LogP0.25
Rot. Bonds4

About 2-[[7-hydroxy-4-(hydroxymethyl)isoquinoline-3-carbonyl]amino]acetic acid

2-[[7-hydroxy-4-(hydroxymethyl)isoquinoline-3-carbonyl]amino]acetic acid (PubChem CID 90865270) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is 2-[[7-hydroxy-4-(hydroxymethyl)isoquinoline-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[7-hydroxy-4-(hydroxymethyl)isoquinoline-3-carbonyl]amino]acetic acid
PubChem CID90865270
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Name2-[[7-hydroxy-4-(hydroxymethyl)isoquinoline-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ncc2cc(O)ccc2c1CO
InChIInChI=1S/C13H12N2O5/c16-6-10-9-2-1-8(17)3-7(9)4-14-12(10)13(20)15-5-11(18)19/h1-4,16-17H,5-6H2,(H,15,20)(H,18,19)
InChIKeyBGBDARJGACYUSO-UHFFFAOYSA-N
XLogP0.25
TPSA119.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 50.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(hydroxymethyl)-7-phenylsulfanylisoquinoline-3-carbonyl]amino]acetic acid
CID 68837426
2-[[5-(5-hydroxy-2-methylphenyl)-3-methylpyridine-2-carbonyl]amino]acetic acid
CID 135294717
2-[(7-cyclohexylsulfanyl-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid
CID 11175836
2-[(4-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid
CID 70806926
2-[[4-(hydroxymethyl)-5-phenylpyrido[4,3-b]indole-3-carbonyl]amino]acetic acid
CID 68836564
2-[[4-hydroxy-7-(4-methoxy-3,5-dimethylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 68784307
2-[[7-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
CID 11269324
2-[(3-hydroxy-5-phenoxypyridine-2-carbonyl)amino]acetic acid
CID 134204800
2-[[6-[4-(4-fluorophenoxy)phenoxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
CID 57423251
2-[[4-[hydroxy(methoxy)methyl]-7-phenoxyisoquinoline-3-carbonyl]amino]acetic acid
CID 68916509
2-[[5-(4-chlorophenoxy)-3-hydroxypyridine-2-carbonyl]amino]acetic acid
CID 134478916
2-[(3-hydroxy-5-naphthalen-2-ylpyridine-2-carbonyl)amino]acetic acid
CID 71477196

Frequently Asked Questions

What is the IUPAC name of 2-[[7-hydroxy-4-(hydroxymethyl)isoquinoline-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[7-hydroxy-4-(hydroxymethyl)isoquinoline-3-carbonyl]amino]acetic acid (CID 90865270) is 2-[[7-hydroxy-4-(hydroxymethyl)isoquinoline-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[7-hydroxy-4-(hydroxymethyl)isoquinoline-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[7-hydroxy-4-(hydroxymethyl)isoquinoline-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1ncc2cc(O)ccc2c1CO.
What is the InChIKey of 2-[[7-hydroxy-4-(hydroxymethyl)isoquinoline-3-carbonyl]amino]acetic acid?
The InChIKey is BGBDARJGACYUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5/c16-6-10-9-2-1-8(17)3-7(9)4-14-12(10)13(20)15-5-11(18)19/h1-4,16-17H,5-6H2,(H,15,20)(H,18,19).
What are the key properties of 2-[[7-hydroxy-4-(hydroxymethyl)isoquinoline-3-carbonyl]amino]acetic acid?
2-[[7-hydroxy-4-(hydroxymethyl)isoquinoline-3-carbonyl]amino]acetic acid has a molecular weight of 276.25 g/mol, XLogP of 0.25, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-hydroxy-4-(hydroxymethyl)isoquinoline-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 90865270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).