2-[(7-methoxyisoquinolin-1-yl)-methylamino]propanoic acid

C14H16N2O3 — CID 106536110

IUPAC2-[(7-methoxyisoquinolin-1-yl)-methylamino]propanoic acid
SMILESCOc1ccc2ccnc(N(C)C(C)C(=O)O)c2c1
InChIInChI=1S/C14H16N2O3/c1-9(14(17)18)16(2)13-12-8-11(19-3)5-4-10(12)6-7-15-13/h4-9H,1-3H3,(H,17,18)
InChIKeyPKQXHTAIVAOQJC-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.15
Rot. Bonds4

About 2-[(7-methoxyisoquinolin-1-yl)-methylamino]propanoic acid

2-[(7-methoxyisoquinolin-1-yl)-methylamino]propanoic acid (PubChem CID 106536110) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-[(7-methoxyisoquinolin-1-yl)-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(7-methoxyisoquinolin-1-yl)-methylamino]propanoic acid
PubChem CID106536110
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name2-[(7-methoxyisoquinolin-1-yl)-methylamino]propanoic acid
SMILESCOc1ccc2ccnc(N(C)C(C)C(=O)O)c2c1
InChIInChI=1S/C14H16N2O3/c1-9(14(17)18)16(2)13-12-8-11(19-3)5-4-10(12)6-7-15-13/h4-9H,1-3H3,(H,17,18)
InChIKeyPKQXHTAIVAOQJC-UHFFFAOYSA-N
XLogP2.15
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-N-(7-methoxyisoquinolin-1-yl)-3-N-methylbutane-1,3-diamine
CID 106536587
3-[(6-methoxyisoquinolin-1-yl)-methylamino]-2-methylpropanoic acid
CID 106536063
2-[ethyl-(7-methoxyisoquinolin-1-yl)amino]acetic acid
CID 106536025
N'-(7-methoxyisoquinolin-1-yl)-N'-methyl-N-propan-2-ylethane-1,2-diamine
CID 106542308
ethyl 3-[(7-methoxyisoquinolin-1-yl)-methylamino]propanoate
CID 106541958
2-[(7-methoxyisoquinolin-1-yl)-prop-2-ynylamino]acetic acid
CID 106536316
1-N-(7-methoxyisoquinolin-1-yl)-1-N,4-dimethylpentane-1,3-diamine
CID 106541030
2-[(7-methoxyisoquinolin-1-yl)amino]butanedioic acid
CID 103756130
2-[cyclopropylmethyl-(7-methoxyisoquinolin-1-yl)amino]acetic acid
CID 106535979
2-[[(7-methoxyisoquinolin-1-yl)amino]methyl]-3-methylbutanoic acid
CID 106536242
N'-(2-aminoethyl)-N'-(7-methoxyisoquinolin-1-yl)ethane-1,2-diamine
CID 106542337
N-(3-bromopropyl)-7-methoxy-N-propan-2-ylisoquinolin-1-amine
CID 106542939

Frequently Asked Questions

What is the IUPAC name of 2-[(7-methoxyisoquinolin-1-yl)-methylamino]propanoic acid?
The IUPAC name of 2-[(7-methoxyisoquinolin-1-yl)-methylamino]propanoic acid (CID 106536110) is 2-[(7-methoxyisoquinolin-1-yl)-methylamino]propanoic acid.
What is the SMILES notation for 2-[(7-methoxyisoquinolin-1-yl)-methylamino]propanoic acid?
The canonical SMILES for 2-[(7-methoxyisoquinolin-1-yl)-methylamino]propanoic acid is COc1ccc2ccnc(N(C)C(C)C(=O)O)c2c1.
What is the InChIKey of 2-[(7-methoxyisoquinolin-1-yl)-methylamino]propanoic acid?
The InChIKey is PKQXHTAIVAOQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-9(14(17)18)16(2)13-12-8-11(19-3)5-4-10(12)6-7-15-13/h4-9H,1-3H3,(H,17,18).
What are the key properties of 2-[(7-methoxyisoquinolin-1-yl)-methylamino]propanoic acid?
2-[(7-methoxyisoquinolin-1-yl)-methylamino]propanoic acid has a molecular weight of 260.29 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-methoxyisoquinolin-1-yl)-methylamino]propanoic acid is sourced from PubChem (CID 106536110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).