2-[[(7-methoxyisoquinolin-1-yl)amino]methyl]-3-methylbutanoic acid

C16H20N2O3 — CID 106536242

IUPAC2-[[(7-methoxyisoquinolin-1-yl)amino]methyl]-3-methylbutanoic acid
SMILESCOc1ccc2ccnc(NCC(C(=O)O)C(C)C)c2c1
InChIInChI=1S/C16H20N2O3/c1-10(2)14(16(19)20)9-18-15-13-8-12(21-3)5-4-11(13)6-7-17-15/h4-8,10,14H,9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyHQMNCADNEDZLLS-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.01
Rot. Bonds6

About 2-[[(7-methoxyisoquinolin-1-yl)amino]methyl]-3-methylbutanoic acid

2-[[(7-methoxyisoquinolin-1-yl)amino]methyl]-3-methylbutanoic acid (PubChem CID 106536242) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-[[(7-methoxyisoquinolin-1-yl)amino]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(7-methoxyisoquinolin-1-yl)amino]methyl]-3-methylbutanoic acid
PubChem CID106536242
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name2-[[(7-methoxyisoquinolin-1-yl)amino]methyl]-3-methylbutanoic acid
SMILESCOc1ccc2ccnc(NCC(C(=O)O)C(C)C)c2c1
InChIInChI=1S/C16H20N2O3/c1-10(2)14(16(19)20)9-18-15-13-8-12(21-3)5-4-11(13)6-7-17-15/h4-8,10,14H,9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyHQMNCADNEDZLLS-UHFFFAOYSA-N
XLogP3.01
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[(7-methoxyisoquinolin-1-yl)amino]methyl]-3-methylbutanoic acid with MolForge

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Related Compounds

N-(2,3-dimethylbutyl)-7-methoxyisoquinolin-1-amine
CID 106538802
7-methoxy-N-(2-methylsulfinylpropyl)isoquinolin-1-amine
CID 106539651
N-(3-chloro-2-methylpropyl)-7-methoxyisoquinolin-1-amine
CID 106542770
methyl 2-[(7-methoxyisoquinolin-1-yl)amino]acetate
CID 106537314
2-[[(7-methoxyisoquinolin-1-yl)amino]methyl]-2-methylbutanoic acid
CID 106536428
3-ethyl-1-[(7-methoxyisoquinolin-1-yl)amino]pentan-2-ol
CID 106287689
N-(2-chloro-4,4-dimethylpentyl)-7-methoxyisoquinolin-1-amine
CID 107156112
N-tert-butyl-2-[(7-methoxyisoquinolin-1-yl)amino]acetamide
CID 106539212
7-methoxy-N-(3-methylbutan-2-yl)isoquinolin-1-amine
CID 106537442
1-[2-[(7-methoxyisoquinolin-1-yl)amino]ethylamino]propan-2-ol
CID 106541080
2-[(7-methoxyisoquinolin-1-yl)amino]butanedioic acid
CID 103756130
2-[(7-methoxyisoquinolin-1-yl)amino]-2-methylpentanoic acid
CID 106535969

Frequently Asked Questions

What is the IUPAC name of 2-[[(7-methoxyisoquinolin-1-yl)amino]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[(7-methoxyisoquinolin-1-yl)amino]methyl]-3-methylbutanoic acid (CID 106536242) is 2-[[(7-methoxyisoquinolin-1-yl)amino]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(7-methoxyisoquinolin-1-yl)amino]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(7-methoxyisoquinolin-1-yl)amino]methyl]-3-methylbutanoic acid is COc1ccc2ccnc(NCC(C(=O)O)C(C)C)c2c1.
What is the InChIKey of 2-[[(7-methoxyisoquinolin-1-yl)amino]methyl]-3-methylbutanoic acid?
The InChIKey is HQMNCADNEDZLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-10(2)14(16(19)20)9-18-15-13-8-12(21-3)5-4-11(13)6-7-17-15/h4-8,10,14H,9H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[(7-methoxyisoquinolin-1-yl)amino]methyl]-3-methylbutanoic acid?
2-[[(7-methoxyisoquinolin-1-yl)amino]methyl]-3-methylbutanoic acid has a molecular weight of 288.35 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(7-methoxyisoquinolin-1-yl)amino]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 106536242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).