4-[(5-methoxyisoquinolin-1-yl)-methylamino]butanoic acid

C15H18N2O3 — CID 106535941

IUPAC4-[(5-methoxyisoquinolin-1-yl)-methylamino]butanoic acid
SMILESCOc1cccc2c(N(C)CCCC(=O)O)nccc12
InChIInChI=1S/C15H18N2O3/c1-17(10-4-7-14(18)19)15-12-5-3-6-13(20-2)11(12)8-9-16-15/h3,5-6,8-9H,4,7,10H2,1-2H3,(H,18,19)
InChIKeyUUBBWAAGLRQYRD-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.54
Rot. Bonds6

About 4-[(5-methoxyisoquinolin-1-yl)-methylamino]butanoic acid

4-[(5-methoxyisoquinolin-1-yl)-methylamino]butanoic acid (PubChem CID 106535941) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 4-[(5-methoxyisoquinolin-1-yl)-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(5-methoxyisoquinolin-1-yl)-methylamino]butanoic acid
PubChem CID106535941
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name4-[(5-methoxyisoquinolin-1-yl)-methylamino]butanoic acid
SMILESCOc1cccc2c(N(C)CCCC(=O)O)nccc12
InChIInChI=1S/C15H18N2O3/c1-17(10-4-7-14(18)19)15-12-5-3-6-13(20-2)11(12)8-9-16-15/h3,5-6,8-9H,4,7,10H2,1-2H3,(H,18,19)
InChIKeyUUBBWAAGLRQYRD-UHFFFAOYSA-N
XLogP2.54
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-methoxyisoquinolin-1-yl)-methylamino]acetic acid
CID 82571004
2-[2-hydroxyethyl-(5-methoxyisoquinolin-1-yl)amino]ethanol
CID 106541407
methyl 3-[ethyl-(5-methoxyisoquinolin-1-yl)amino]propanoate
CID 106541919
2-[(5-methoxyisoquinolin-1-yl)-prop-2-ynylamino]acetic acid
CID 106536317
4-[methyl(thieno[3,2-c]pyridin-4-yl)amino]butanoic acid
CID 43522697
4-[(4-methoxypyrimidin-2-yl)-methylamino]butanoic acid
CID 43378933
2-[(5-methoxyisoquinolin-1-yl)-propylamino]ethanol
CID 106541421
2-[(5-methoxyisoquinoline-1-carbonyl)amino]acetic acid
CID 82571596
N-butyl-N-(2-chloroethyl)-5-methoxyisoquinolin-1-amine
CID 106542513
4-[[2-(2-methoxyphenoxy)acetyl]-methylamino]butanoic acid
CID 43240316
3-(5-methoxyisoquinolin-1-yl)sulfanylbutanoic acid
CID 106536837
4-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]butanoic acid
CID 113453649

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methoxyisoquinolin-1-yl)-methylamino]butanoic acid?
The IUPAC name of 4-[(5-methoxyisoquinolin-1-yl)-methylamino]butanoic acid (CID 106535941) is 4-[(5-methoxyisoquinolin-1-yl)-methylamino]butanoic acid.
What is the SMILES notation for 4-[(5-methoxyisoquinolin-1-yl)-methylamino]butanoic acid?
The canonical SMILES for 4-[(5-methoxyisoquinolin-1-yl)-methylamino]butanoic acid is COc1cccc2c(N(C)CCCC(=O)O)nccc12.
What is the InChIKey of 4-[(5-methoxyisoquinolin-1-yl)-methylamino]butanoic acid?
The InChIKey is UUBBWAAGLRQYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-17(10-4-7-14(18)19)15-12-5-3-6-13(20-2)11(12)8-9-16-15/h3,5-6,8-9H,4,7,10H2,1-2H3,(H,18,19).
What are the key properties of 4-[(5-methoxyisoquinolin-1-yl)-methylamino]butanoic acid?
4-[(5-methoxyisoquinolin-1-yl)-methylamino]butanoic acid has a molecular weight of 274.32 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methoxyisoquinolin-1-yl)-methylamino]butanoic acid is sourced from PubChem (CID 106535941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).