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

C16H20N2O3 — CID 106535969

IUPAC2-[(7-methoxyisoquinolin-1-yl)amino]-2-methylpentanoic acid
SMILESCCCC(C)(Nc1nccc2ccc(OC)cc12)C(=O)O
InChIInChI=1S/C16H20N2O3/c1-4-8-16(2,15(19)20)18-14-13-10-12(21-3)6-5-11(13)7-9-17-14/h5-7,9-10H,4,8H2,1-3H3,(H,17,18)(H,19,20)
InChIKeySNBUFHPONGXFFT-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.30
Rot. Bonds6

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

2-[(7-methoxyisoquinolin-1-yl)amino]-2-methylpentanoic acid (PubChem CID 106535969) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-[(7-methoxyisoquinolin-1-yl)amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[(7-methoxyisoquinolin-1-yl)amino]-2-methylpentanoic acid
PubChem CID106535969
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name2-[(7-methoxyisoquinolin-1-yl)amino]-2-methylpentanoic acid
SMILESCCCC(C)(Nc1nccc2ccc(OC)cc12)C(=O)O
InChIInChI=1S/C16H20N2O3/c1-4-8-16(2,15(19)20)18-14-13-10-12(21-3)6-5-11(13)7-9-17-14/h5-7,9-10H,4,8H2,1-3H3,(H,17,18)(H,19,20)
InChIKeySNBUFHPONGXFFT-UHFFFAOYSA-N
XLogP3.30
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 ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(7-methoxyisoquinolin-1-yl)amino]-3-methylpentan-1-ol
CID 106171338
2-[[(7-methoxyisoquinolin-1-yl)amino]methyl]-2-methylbutanoic acid
CID 106536428
7-methoxy-N-(3-methylpentan-3-yl)isoquinolin-1-amine
CID 106329434
methyl 2-[(7-methoxyisoquinolin-1-yl)amino]acetate
CID 106537314
2-[[(7-methoxyisoquinolin-1-yl)amino]methyl]-3-methylbutanoic acid
CID 106536242
N-tert-butyl-2-[(7-methoxyisoquinolin-1-yl)amino]acetamide
CID 106539212
1-[(6-methoxyisoquinolin-1-yl)amino]-2-methylpentan-2-ol
CID 106290621
4-[(7-methoxyisoquinolin-1-yl)amino]pyridine-2-carboxylic acid
CID 135186665
2-[(4-methoxypyrimidin-2-yl)amino]-2-methylpentanoic acid
CID 43619335
2-[(4-methoxyphenyl)methylamino]-2-methylpentanoic acid
CID 43619594
2-[(7-methoxyisoquinolin-1-yl)amino]butanedioic acid
CID 103756130
2-ethyl-2-[(6-methoxyisoquinolin-1-yl)amino]propane-1,3-diol
CID 107866247

Frequently Asked Questions

What is the IUPAC name of 2-[(7-methoxyisoquinolin-1-yl)amino]-2-methylpentanoic acid?
The IUPAC name of 2-[(7-methoxyisoquinolin-1-yl)amino]-2-methylpentanoic acid (CID 106535969) is 2-[(7-methoxyisoquinolin-1-yl)amino]-2-methylpentanoic acid.
What is the SMILES notation for 2-[(7-methoxyisoquinolin-1-yl)amino]-2-methylpentanoic acid?
The canonical SMILES for 2-[(7-methoxyisoquinolin-1-yl)amino]-2-methylpentanoic acid is CCCC(C)(Nc1nccc2ccc(OC)cc12)C(=O)O.
What is the InChIKey of 2-[(7-methoxyisoquinolin-1-yl)amino]-2-methylpentanoic acid?
The InChIKey is SNBUFHPONGXFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-4-8-16(2,15(19)20)18-14-13-10-12(21-3)6-5-11(13)7-9-17-14/h5-7,9-10H,4,8H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-[(7-methoxyisoquinolin-1-yl)amino]-2-methylpentanoic acid?
2-[(7-methoxyisoquinolin-1-yl)amino]-2-methylpentanoic acid has a molecular weight of 288.35 g/mol, XLogP of 3.30, 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]-2-methylpentanoic acid is sourced from PubChem (CID 106535969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).