3-[(6-methoxyisoquinolin-1-yl)-methylamino]-2-methylpropanoic acid

C15H18N2O3 — CID 106536063

IUPAC3-[(6-methoxyisoquinolin-1-yl)-methylamino]-2-methylpropanoic acid
SMILESCOc1ccc2c(N(C)CC(C)C(=O)O)nccc2c1
InChIInChI=1S/C15H18N2O3/c1-10(15(18)19)9-17(2)14-13-5-4-12(20-3)8-11(13)6-7-16-14/h4-8,10H,9H2,1-3H3,(H,18,19)
InChIKeyZXGCSZWRQMNJGO-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.40
Rot. Bonds5

About 3-[(6-methoxyisoquinolin-1-yl)-methylamino]-2-methylpropanoic acid

3-[(6-methoxyisoquinolin-1-yl)-methylamino]-2-methylpropanoic acid (PubChem CID 106536063) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-[(6-methoxyisoquinolin-1-yl)-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(6-methoxyisoquinolin-1-yl)-methylamino]-2-methylpropanoic acid
PubChem CID106536063
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name3-[(6-methoxyisoquinolin-1-yl)-methylamino]-2-methylpropanoic acid
SMILESCOc1ccc2c(N(C)CC(C)C(=O)O)nccc2c1
InChIInChI=1S/C15H18N2O3/c1-10(15(18)19)9-17(2)14-13-5-4-12(20-3)8-11(13)6-7-16-14/h4-8,10H,9H2,1-3H3,(H,18,19)
InChIKeyZXGCSZWRQMNJGO-UHFFFAOYSA-N
XLogP2.40
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-[methyl-(6-nitroisoquinolin-1-yl)amino]propanoic acid
CID 122064635
4-[(6-methoxyisoquinolin-1-yl)-methylamino]butan-2-ol
CID 106541598
3-(6-methoxyisoquinolin-1-yl)-2-methylpropanoic acid
CID 116995409
N-(2-bromo-3-methoxypropyl)-6-methoxy-N-methylisoquinolin-1-amine
CID 106542944
2-[(7-methoxyisoquinolin-1-yl)-methylamino]propanoic acid
CID 106536110
3-[(6-methoxy-3-methylquinoxalin-2-yl)-methylamino]-2-methylpropanoic acid
CID 122064684
N-(6-methoxyisoquinolin-1-yl)-N,3,3-trimethylbutanamide
CID 142430525
N'-(6-methoxyisoquinolin-1-yl)-N,N'-dimethylpropane-1,3-diamine
CID 106536904
methyl 3-[(7-hydroxyisoquinolin-1-yl)-methylamino]-2-methylpropanoate
CID 106541967
N-(2-bromoethyl)-6-methoxy-N-propan-2-ylisoquinolin-1-amine
CID 106542836
N'-hydroxy-3-[(6-methoxyisoquinolin-1-yl)-methylamino]butanimidamide
CID 106537052
2-methyl-3-[methyl-(5-nitroisoquinolin-1-yl)amino]propanoic acid
CID 122064647

Frequently Asked Questions

What is the IUPAC name of 3-[(6-methoxyisoquinolin-1-yl)-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(6-methoxyisoquinolin-1-yl)-methylamino]-2-methylpropanoic acid (CID 106536063) is 3-[(6-methoxyisoquinolin-1-yl)-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(6-methoxyisoquinolin-1-yl)-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(6-methoxyisoquinolin-1-yl)-methylamino]-2-methylpropanoic acid is COc1ccc2c(N(C)CC(C)C(=O)O)nccc2c1.
What is the InChIKey of 3-[(6-methoxyisoquinolin-1-yl)-methylamino]-2-methylpropanoic acid?
The InChIKey is ZXGCSZWRQMNJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-10(15(18)19)9-17(2)14-13-5-4-12(20-3)8-11(13)6-7-16-14/h4-8,10H,9H2,1-3H3,(H,18,19).
What are the key properties of 3-[(6-methoxyisoquinolin-1-yl)-methylamino]-2-methylpropanoic acid?
3-[(6-methoxyisoquinolin-1-yl)-methylamino]-2-methylpropanoic acid has a molecular weight of 274.32 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methoxyisoquinolin-1-yl)-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 106536063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).