2-[(7-cyanoisoquinolin-1-yl)amino]-3-hydroxypropanoic acid

C13H11N3O3 — CID 82570945

IUPAC2-[(7-cyanoisoquinolin-1-yl)amino]-3-hydroxypropanoic acid
SMILESN#Cc1ccc2ccnc(NC(CO)C(=O)O)c2c1
InChIInChI=1S/C13H11N3O3/c14-6-8-1-2-9-3-4-15-12(10(9)5-8)16-11(7-17)13(18)19/h1-5,11,17H,7H2,(H,15,16)(H,18,19)
InChIKeyYOPAVOVWDISGEI-UHFFFAOYSA-N
MW257.25 g/mol
LogP0.96
Rot. Bonds4

About 2-[(7-cyanoisoquinolin-1-yl)amino]-3-hydroxypropanoic acid

2-[(7-cyanoisoquinolin-1-yl)amino]-3-hydroxypropanoic acid (PubChem CID 82570945) has the molecular formula C13H11N3O3 and a molecular weight of 257.25 g/mol. Its IUPAC name is 2-[(7-cyanoisoquinolin-1-yl)amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[(7-cyanoisoquinolin-1-yl)amino]-3-hydroxypropanoic acid
PubChem CID82570945
Molecular FormulaC13H11N3O3
Molecular Weight257.25 g/mol
Exact Mass257.08
IUPAC Name2-[(7-cyanoisoquinolin-1-yl)amino]-3-hydroxypropanoic acid
SMILESN#Cc1ccc2ccnc(NC(CO)C(=O)O)c2c1
InChIInChI=1S/C13H11N3O3/c14-6-8-1-2-9-3-4-15-12(10(9)5-8)16-11(7-17)13(18)19/h1-5,11,17H,7H2,(H,15,16)(H,18,19)
InChIKeyYOPAVOVWDISGEI-UHFFFAOYSA-N
XLogP0.96
TPSA106.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(7-cyanoisoquinolin-1-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide
CID 157044061
2-[(4-cyano-2-pyridinyl)amino]butanoic acid
CID 43470148
2-[(7-hydroxyisoquinolin-1-yl)amino]hexanoic acid
CID 106535962
2-[(7-methoxyisoquinolin-1-yl)amino]butanedioic acid
CID 103756130
2-[(7-hydroxyisoquinolin-1-yl)amino]-3-methylbutanoic acid
CID 106536074
2-[(7-hydroxyisoquinolin-1-yl)amino]propane-1,3-diol
CID 106538911
3-hydroxy-2-(quinazolin-4-ylamino)propanoic acid
CID 2789318
(2S)-2-[(4-cyanophenyl)methylsulfonylamino]-3-hydroxypropanoic acid
CID 29266416
2-[(2-chloroquinazolin-4-yl)amino]-3-hydroxypropanoic acid
CID 22693090
3-hydroxy-2-[(3-nitro-2-pyridinyl)amino]propanoic acid
CID 82025045
(2S)-2-[(4-cyanophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 55053951
methyl 2-[(7-hydroxyisoquinolin-1-yl)amino]-4-methylpentanoate
CID 106536076

Frequently Asked Questions

What is the IUPAC name of 2-[(7-cyanoisoquinolin-1-yl)amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[(7-cyanoisoquinolin-1-yl)amino]-3-hydroxypropanoic acid (CID 82570945) is 2-[(7-cyanoisoquinolin-1-yl)amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[(7-cyanoisoquinolin-1-yl)amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[(7-cyanoisoquinolin-1-yl)amino]-3-hydroxypropanoic acid is N#Cc1ccc2ccnc(NC(CO)C(=O)O)c2c1.
What is the InChIKey of 2-[(7-cyanoisoquinolin-1-yl)amino]-3-hydroxypropanoic acid?
The InChIKey is YOPAVOVWDISGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3/c14-6-8-1-2-9-3-4-15-12(10(9)5-8)16-11(7-17)13(18)19/h1-5,11,17H,7H2,(H,15,16)(H,18,19).
What are the key properties of 2-[(7-cyanoisoquinolin-1-yl)amino]-3-hydroxypropanoic acid?
2-[(7-cyanoisoquinolin-1-yl)amino]-3-hydroxypropanoic acid has a molecular weight of 257.25 g/mol, XLogP of 0.96, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-cyanoisoquinolin-1-yl)amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 82570945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).