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

C16H20N2O3 — CID 106536428

IUPAC2-[[(7-methoxyisoquinolin-1-yl)amino]methyl]-2-methylbutanoic acid
SMILESCCC(C)(CNc1nccc2ccc(OC)cc12)C(=O)O
InChIInChI=1S/C16H20N2O3/c1-4-16(2,15(19)20)10-18-14-13-9-12(21-3)6-5-11(13)7-8-17-14/h5-9H,4,10H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyRRECLDWSKJDMMM-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.16
Rot. Bonds6

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

2-[[(7-methoxyisoquinolin-1-yl)amino]methyl]-2-methylbutanoic acid (PubChem CID 106536428) 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]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(7-methoxyisoquinolin-1-yl)amino]methyl]-2-methylbutanoic acid
PubChem CID106536428
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name2-[[(7-methoxyisoquinolin-1-yl)amino]methyl]-2-methylbutanoic acid
SMILESCCC(C)(CNc1nccc2ccc(OC)cc12)C(=O)O
InChIInChI=1S/C16H20N2O3/c1-4-16(2,15(19)20)10-18-14-13-9-12(21-3)6-5-11(13)7-8-17-14/h5-9H,4,10H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyRRECLDWSKJDMMM-UHFFFAOYSA-N
XLogP3.16
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 ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(7-methoxyisoquinolin-1-yl)amino]-2-methylpentanoic acid
CID 106535969
methyl 2-[(7-methoxyisoquinolin-1-yl)amino]acetate
CID 106537314
2-[[(7-methoxyisoquinolin-1-yl)amino]methyl]-3-methylbutanoic acid
CID 106536242
7-methoxy-N-(3-methylpentan-3-yl)isoquinolin-1-amine
CID 106329434
N-tert-butyl-2-[(7-methoxyisoquinolin-1-yl)amino]acetamide
CID 106539212
3-[(7-methoxyisoquinolin-1-yl)amino]-3-methylpentan-1-ol
CID 106171338
3-[(6-methoxyisoquinolin-1-yl)amino]-N,2,2-trimethylpropanamide
CID 106278262
N-(2-chloroprop-2-enyl)-7-methoxyisoquinolin-1-amine
CID 106539492
3-ethyl-1-[(7-methoxyisoquinolin-1-yl)amino]pentan-2-ol
CID 106287689
N-(2-methoxyethyl)-N'-(7-methoxyisoquinolin-1-yl)ethane-1,2-diamine
CID 106541048
2-[(7-methoxyisoquinolin-1-yl)amino]butanedioic acid
CID 103756130
4-[(7-methoxyisoquinolin-1-yl)amino]pyridine-2-carboxylic acid
CID 135186665

Frequently Asked Questions

What is the IUPAC name of 2-[[(7-methoxyisoquinolin-1-yl)amino]methyl]-2-methylbutanoic acid?
The IUPAC name of 2-[[(7-methoxyisoquinolin-1-yl)amino]methyl]-2-methylbutanoic acid (CID 106536428) is 2-[[(7-methoxyisoquinolin-1-yl)amino]methyl]-2-methylbutanoic acid.
What is the SMILES notation for 2-[[(7-methoxyisoquinolin-1-yl)amino]methyl]-2-methylbutanoic acid?
The canonical SMILES for 2-[[(7-methoxyisoquinolin-1-yl)amino]methyl]-2-methylbutanoic acid is CCC(C)(CNc1nccc2ccc(OC)cc12)C(=O)O.
What is the InChIKey of 2-[[(7-methoxyisoquinolin-1-yl)amino]methyl]-2-methylbutanoic acid?
The InChIKey is RRECLDWSKJDMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-4-16(2,15(19)20)10-18-14-13-9-12(21-3)6-5-11(13)7-8-17-14/h5-9H,4,10H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[(7-methoxyisoquinolin-1-yl)amino]methyl]-2-methylbutanoic acid?
2-[[(7-methoxyisoquinolin-1-yl)amino]methyl]-2-methylbutanoic acid has a molecular weight of 288.35 g/mol, XLogP of 3.16, 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]-2-methylbutanoic acid is sourced from PubChem (CID 106536428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).