2-[(5-methoxyisoquinolin-1-yl)amino]-2-methylbutanoic acid

C15H18N2O3 — CID 106536335

IUPAC2-[(5-methoxyisoquinolin-1-yl)amino]-2-methylbutanoic acid
SMILESCCC(C)(Nc1nccc2c(OC)cccc12)C(=O)O
InChIInChI=1S/C15H18N2O3/c1-4-15(2,14(18)19)17-13-11-6-5-7-12(20-3)10(11)8-9-16-13/h5-9H,4H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyNLTVJSUIRRZJMG-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.91
Rot. Bonds5

About 2-[(5-methoxyisoquinolin-1-yl)amino]-2-methylbutanoic acid

2-[(5-methoxyisoquinolin-1-yl)amino]-2-methylbutanoic acid (PubChem CID 106536335) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[(5-methoxyisoquinolin-1-yl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[(5-methoxyisoquinolin-1-yl)amino]-2-methylbutanoic acid
PubChem CID106536335
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name2-[(5-methoxyisoquinolin-1-yl)amino]-2-methylbutanoic acid
SMILESCCC(C)(Nc1nccc2c(OC)cccc12)C(=O)O
InChIInChI=1S/C15H18N2O3/c1-4-15(2,14(18)19)17-13-11-6-5-7-12(20-3)10(11)8-9-16-13/h5-9H,4H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyNLTVJSUIRRZJMG-UHFFFAOYSA-N
XLogP2.91
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-chloro-2-methylbutan-2-yl)-5-methoxyisoquinolin-1-amine
CID 106542749
N-ethyl-3-[(5-methoxyisoquinolin-1-yl)amino]propanamide
CID 106539420
2-[(5-methoxyisoquinolin-1-yl)amino]ethylurea
CID 106539332
5-[(5-methoxyisoquinolin-1-yl)amino]pentanamide
CID 106238801
5-methoxy-N-pentylisoquinolin-1-amine
CID 106537272
2-cyclopropyl-2-[(5-methoxyisoquinolin-1-yl)amino]acetic acid
CID 106536125
5-methoxy-N-pentan-3-ylisoquinolin-1-amine
CID 106537189
N-(2-ethoxyethyl)-5-methoxyisoquinolin-1-amine
CID 106537643
2-[(5-methoxyisoquinoline-1-carbonyl)amino]acetic acid
CID 82571596
N-(3-chloropropyl)-5-methoxyisoquinolin-1-amine
CID 106542642
N-(2,2-dimethoxyethyl)-5-methoxyisoquinolin-1-amine
CID 107389937
1-[(5-methoxyisoquinolin-1-yl)amino]-2,4-dimethylpentan-2-ol
CID 106539007

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methoxyisoquinolin-1-yl)amino]-2-methylbutanoic acid?
The IUPAC name of 2-[(5-methoxyisoquinolin-1-yl)amino]-2-methylbutanoic acid (CID 106536335) is 2-[(5-methoxyisoquinolin-1-yl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[(5-methoxyisoquinolin-1-yl)amino]-2-methylbutanoic acid?
The canonical SMILES for 2-[(5-methoxyisoquinolin-1-yl)amino]-2-methylbutanoic acid is CCC(C)(Nc1nccc2c(OC)cccc12)C(=O)O.
What is the InChIKey of 2-[(5-methoxyisoquinolin-1-yl)amino]-2-methylbutanoic acid?
The InChIKey is NLTVJSUIRRZJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-4-15(2,14(18)19)17-13-11-6-5-7-12(20-3)10(11)8-9-16-13/h5-9H,4H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-[(5-methoxyisoquinolin-1-yl)amino]-2-methylbutanoic acid?
2-[(5-methoxyisoquinolin-1-yl)amino]-2-methylbutanoic acid has a molecular weight of 274.32 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methoxyisoquinolin-1-yl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 106536335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).