3-[(5-cyanoisoquinolin-1-yl)amino]propanoic acid

C13H11N3O2 — CID 82570969

IUPAC3-[(5-cyanoisoquinolin-1-yl)amino]propanoic acid
SMILESN#Cc1cccc2c(NCCC(=O)O)nccc12
InChIInChI=1S/C13H11N3O2/c14-8-9-2-1-3-11-10(9)4-6-15-13(11)16-7-5-12(17)18/h1-4,6H,5,7H2,(H,15,16)(H,17,18)
InChIKeyITHNEOOCYWESGA-UHFFFAOYSA-N
MW241.25 g/mol
LogP1.99
Rot. Bonds4

About 3-[(5-cyanoisoquinolin-1-yl)amino]propanoic acid

3-[(5-cyanoisoquinolin-1-yl)amino]propanoic acid (PubChem CID 82570969) has the molecular formula C13H11N3O2 and a molecular weight of 241.25 g/mol. Its IUPAC name is 3-[(5-cyanoisoquinolin-1-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(5-cyanoisoquinolin-1-yl)amino]propanoic acid
PubChem CID82570969
Molecular FormulaC13H11N3O2
Molecular Weight241.25 g/mol
Exact Mass241.09
IUPAC Name3-[(5-cyanoisoquinolin-1-yl)amino]propanoic acid
SMILESN#Cc1cccc2c(NCCC(=O)O)nccc12
InChIInChI=1S/C13H11N3O2/c14-8-9-2-1-3-11-10(9)4-6-15-13(11)16-7-5-12(17)18/h1-4,6H,5,7H2,(H,15,16)(H,17,18)
InChIKeyITHNEOOCYWESGA-UHFFFAOYSA-N
XLogP1.99
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-3-[(3-cyano-2-pyridinyl)amino]propanamide
CID 133279511
methyl 5-cyanoisoquinoline-1-carboxylate
CID 82572062
methyl 3-[(3-cyano-2-pyridinyl)amino]propanoate
CID 55028439
1-(2-hydroxyethylamino)isoquinoline-5-carboxylic acid
CID 82571100
2-[(5-methylisoquinolin-1-yl)amino]acetic acid
CID 82570882
2-[(5-fluoroisoquinolin-1-yl)amino]acetic acid
CID 82570911
7-[(4-cyanopyridazin-3-yl)amino]heptanoic acid
CID 80508044
3-[(3-cyano-8-methoxyquinolin-2-yl)amino]propanoic acid
CID 82233585
N-(3-cyano-2-pyridinyl)-6-phenylhexanamide
CID 86616590
5-[(5-bromoisoquinolin-1-yl)amino]pentanamide
CID 106238554
N-ethyl-3-[(5-methoxyisoquinolin-1-yl)amino]propanamide
CID 106539420
2-[(3-amino-4-cyano-2-pyridinyl)amino]acetic acid
CID 82817313

Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyanoisoquinolin-1-yl)amino]propanoic acid?
The IUPAC name of 3-[(5-cyanoisoquinolin-1-yl)amino]propanoic acid (CID 82570969) is 3-[(5-cyanoisoquinolin-1-yl)amino]propanoic acid.
What is the SMILES notation for 3-[(5-cyanoisoquinolin-1-yl)amino]propanoic acid?
The canonical SMILES for 3-[(5-cyanoisoquinolin-1-yl)amino]propanoic acid is N#Cc1cccc2c(NCCC(=O)O)nccc12.
What is the InChIKey of 3-[(5-cyanoisoquinolin-1-yl)amino]propanoic acid?
The InChIKey is ITHNEOOCYWESGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2/c14-8-9-2-1-3-11-10(9)4-6-15-13(11)16-7-5-12(17)18/h1-4,6H,5,7H2,(H,15,16)(H,17,18).
What are the key properties of 3-[(5-cyanoisoquinolin-1-yl)amino]propanoic acid?
3-[(5-cyanoisoquinolin-1-yl)amino]propanoic acid has a molecular weight of 241.25 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyanoisoquinolin-1-yl)amino]propanoic acid is sourced from PubChem (CID 82570969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).