2-[(7-methoxyisoquinolin-1-yl)amino]butanedioic acid

C14H14N2O5 — CID 103756130

IUPAC2-[(7-methoxyisoquinolin-1-yl)amino]butanedioic acid
SMILESCOc1ccc2ccnc(NC(CC(=O)O)C(=O)O)c2c1
InChIInChI=1S/C14H14N2O5/c1-21-9-3-2-8-4-5-15-13(10(8)6-9)16-11(14(19)20)7-12(17)18/h2-6,11H,7H2,1H3,(H,15,16)(H,17,18)(H,19,20)
InChIKeyRTQCPIHHUDSPPD-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.58
Rot. Bonds6

About 2-[(7-methoxyisoquinolin-1-yl)amino]butanedioic acid

2-[(7-methoxyisoquinolin-1-yl)amino]butanedioic acid (PubChem CID 103756130) has the molecular formula C14H14N2O5 and a molecular weight of 290.28 g/mol. Its IUPAC name is 2-[(7-methoxyisoquinolin-1-yl)amino]butanedioic acid.

Molecular Properties

Compound Name2-[(7-methoxyisoquinolin-1-yl)amino]butanedioic acid
PubChem CID103756130
Molecular FormulaC14H14N2O5
Molecular Weight290.28 g/mol
Exact Mass290.09
IUPAC Name2-[(7-methoxyisoquinolin-1-yl)amino]butanedioic acid
SMILESCOc1ccc2ccnc(NC(CC(=O)O)C(=O)O)c2c1
InChIInChI=1S/C14H14N2O5/c1-21-9-3-2-8-4-5-15-13(10(8)6-9)16-11(14(19)20)7-12(17)18/h2-6,11H,7H2,1H3,(H,15,16)(H,17,18)(H,19,20)
InChIKeyRTQCPIHHUDSPPD-UHFFFAOYSA-N
XLogP1.58
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(6-methoxyisoquinolin-1-yl)amino]pentanoic acid
CID 106536432
7-methoxy-N-(3-methylbutan-2-yl)isoquinolin-1-amine
CID 106537442
4-amino-2-[(6-methoxyquinazolin-4-yl)amino]-4-oxobutanoic acid
CID 21002885
2-[[(7-methoxyisoquinolin-1-yl)amino]methyl]-3-methylbutanoic acid
CID 106536242
methyl 2-[(7-methoxyisoquinolin-1-yl)amino]acetate
CID 106537314
N-(1-cyclopropylethyl)-7-methoxyisoquinolin-1-amine
CID 106537555
4-[(7-methoxyisoquinolin-1-yl)amino]pyridine-2-carboxylic acid
CID 135186665
2-[(7-methoxyisoquinolin-1-yl)-methylamino]propanoic acid
CID 106536110
N-(5-chloropentan-2-yl)-7-methoxyisoquinolin-1-amine
CID 106542820
2-[(7-methoxyisoquinolin-1-yl)amino]-2-methylpentanoic acid
CID 106535969
2-[[(7-methoxyisoquinolin-1-yl)amino]methyl]-2-methylbutanoic acid
CID 106536428
N-tert-butyl-2-[(7-methoxyisoquinolin-1-yl)amino]acetamide
CID 106539212

Frequently Asked Questions

What is the IUPAC name of 2-[(7-methoxyisoquinolin-1-yl)amino]butanedioic acid?
The IUPAC name of 2-[(7-methoxyisoquinolin-1-yl)amino]butanedioic acid (CID 103756130) is 2-[(7-methoxyisoquinolin-1-yl)amino]butanedioic acid.
What is the SMILES notation for 2-[(7-methoxyisoquinolin-1-yl)amino]butanedioic acid?
The canonical SMILES for 2-[(7-methoxyisoquinolin-1-yl)amino]butanedioic acid is COc1ccc2ccnc(NC(CC(=O)O)C(=O)O)c2c1.
What is the InChIKey of 2-[(7-methoxyisoquinolin-1-yl)amino]butanedioic acid?
The InChIKey is RTQCPIHHUDSPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5/c1-21-9-3-2-8-4-5-15-13(10(8)6-9)16-11(14(19)20)7-12(17)18/h2-6,11H,7H2,1H3,(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 2-[(7-methoxyisoquinolin-1-yl)amino]butanedioic acid?
2-[(7-methoxyisoquinolin-1-yl)amino]butanedioic acid has a molecular weight of 290.28 g/mol, XLogP of 1.58, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-methoxyisoquinolin-1-yl)amino]butanedioic acid is sourced from PubChem (CID 103756130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).