3-(6-methoxyisoquinolin-1-yl)-2-methylpropanoic acid

C14H15NO3 — CID 116995409

IUPAC3-(6-methoxyisoquinolin-1-yl)-2-methylpropanoic acid
SMILESCOc1ccc2c(CC(C)C(=O)O)nccc2c1
InChIInChI=1S/C14H15NO3/c1-9(14(16)17)7-13-12-4-3-11(18-2)8-10(12)5-6-15-13/h3-6,8-9H,7H2,1-2H3,(H,16,17)
InChIKeyPQLFJHWSIOWMAR-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.51
Rot. Bonds4

About 3-(6-methoxyisoquinolin-1-yl)-2-methylpropanoic acid

3-(6-methoxyisoquinolin-1-yl)-2-methylpropanoic acid (PubChem CID 116995409) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-(6-methoxyisoquinolin-1-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(6-methoxyisoquinolin-1-yl)-2-methylpropanoic acid
PubChem CID116995409
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name3-(6-methoxyisoquinolin-1-yl)-2-methylpropanoic acid
SMILESCOc1ccc2c(CC(C)C(=O)O)nccc2c1
InChIInChI=1S/C14H15NO3/c1-9(14(16)17)7-13-12-4-3-11(18-2)8-10(12)5-6-15-13/h3-6,8-9H,7H2,1-2H3,(H,16,17)
InChIKeyPQLFJHWSIOWMAR-UHFFFAOYSA-N
XLogP2.51
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(6-methoxyisoquinolin-1-yl)-methylamino]-2-methylpropanoic acid
CID 106536063
2-(6-methoxyisoquinolin-1-yl)-2-(methylamino)acetic acid
CID 116995460
(6-methoxyisoquinolin-1-yl) hydrogen carbonate
CID 70843477
3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 10535804
3-(6-methoxy-2,1-benzoxazol-3-yl)-2-methylpropanoic acid
CID 105495901
2-[(6-methoxyisoquinoline-1-carbonyl)amino]acetic acid
CID 82571597
(S)-(6-methoxyisoquinolin-1-yl)-(4-methoxyphenyl)methanol
CID 125482431
2-[(7-methoxyisoquinolin-1-yl)-methylamino]propanoic acid
CID 106536110
3-[(6-methoxyisoquinolin-1-yl)amino]pentanoic acid
CID 106536432
bicyclo[2.2.0]hexa-1,3,5-triene;3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 175236429
3-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-2-methylpropanoic acid
CID 58057620
2-[(7-methoxyisoquinolin-1-yl)amino]butanedioic acid
CID 103756130

Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxyisoquinolin-1-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(6-methoxyisoquinolin-1-yl)-2-methylpropanoic acid (CID 116995409) is 3-(6-methoxyisoquinolin-1-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(6-methoxyisoquinolin-1-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(6-methoxyisoquinolin-1-yl)-2-methylpropanoic acid is COc1ccc2c(CC(C)C(=O)O)nccc2c1.
What is the InChIKey of 3-(6-methoxyisoquinolin-1-yl)-2-methylpropanoic acid?
The InChIKey is PQLFJHWSIOWMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-9(14(16)17)7-13-12-4-3-11(18-2)8-10(12)5-6-15-13/h3-6,8-9H,7H2,1-2H3,(H,16,17).
What are the key properties of 3-(6-methoxyisoquinolin-1-yl)-2-methylpropanoic acid?
3-(6-methoxyisoquinolin-1-yl)-2-methylpropanoic acid has a molecular weight of 245.28 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxyisoquinolin-1-yl)-2-methylpropanoic acid is sourced from PubChem (CID 116995409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).