1-methoxy-4-methylisoquinoline-7-carboxylic acid

C12H11NO3 — CID 115063680

IUPAC1-methoxy-4-methylisoquinoline-7-carboxylic acid
SMILESCOc1ncc(C)c2ccc(C(=O)O)cc12
InChIInChI=1S/C12H11NO3/c1-7-6-13-11(16-2)10-5-8(12(14)15)3-4-9(7)10/h3-6H,1-2H3,(H,14,15)
InChIKeyIGRTZKNRWPIJCE-UHFFFAOYSA-N
MW217.22 g/mol
LogP2.25
Rot. Bonds2

About 1-methoxy-4-methylisoquinoline-7-carboxylic acid

1-methoxy-4-methylisoquinoline-7-carboxylic acid (PubChem CID 115063680) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 1-methoxy-4-methylisoquinoline-7-carboxylic acid.

Molecular Properties

Compound Name1-methoxy-4-methylisoquinoline-7-carboxylic acid
PubChem CID115063680
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name1-methoxy-4-methylisoquinoline-7-carboxylic acid
SMILESCOc1ncc(C)c2ccc(C(=O)O)cc12
InChIInChI=1S/C12H11NO3/c1-7-6-13-11(16-2)10-5-8(12(14)15)3-4-9(7)10/h3-6H,1-2H3,(H,14,15)
InChIKeyIGRTZKNRWPIJCE-UHFFFAOYSA-N
XLogP2.25
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-iodo-4-methoxyphthalazine-6-carboxylic acid
CID 87760939
1,7-dimethoxyisoquinoline-4-carboxylic acid
CID 84696458
1-(2-chlorophenyl)-4-methylisoquinoline-7-carboxylic acid
CID 67961330
5,6-dimethoxypyridine-3-carboxylic acid
CID 12563086
acetic acid;1,3-dimethoxyisoquinoline-7-carboxylic acid
CID 174490545
6-methoxy-8-methylnaphthalene-2-carboxylic acid
CID 91342248
6-methoxy-5-phenylpyridine-3-carboxylic acid
CID 46315030
2,3-dimethoxy-4-(4-methoxyphenyl)quinoline-7-carboxylic acid
CID 67754522
3,4-dimethoxybenzoic acid;methanol
CID 144580050
6-(3-methoxyphenoxy)-5-methylpyridine-3-carboxylic acid
CID 80631293
4-amino-3-methoxybenzoic acid;ethane
CID 91282219
5-hydroxy-1-methoxyisoquinoline-4-carboxylic acid
CID 84684367

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-methylisoquinoline-7-carboxylic acid?
The IUPAC name of 1-methoxy-4-methylisoquinoline-7-carboxylic acid (CID 115063680) is 1-methoxy-4-methylisoquinoline-7-carboxylic acid.
What is the SMILES notation for 1-methoxy-4-methylisoquinoline-7-carboxylic acid?
The canonical SMILES for 1-methoxy-4-methylisoquinoline-7-carboxylic acid is COc1ncc(C)c2ccc(C(=O)O)cc12.
What is the InChIKey of 1-methoxy-4-methylisoquinoline-7-carboxylic acid?
The InChIKey is IGRTZKNRWPIJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-7-6-13-11(16-2)10-5-8(12(14)15)3-4-9(7)10/h3-6H,1-2H3,(H,14,15).
What are the key properties of 1-methoxy-4-methylisoquinoline-7-carboxylic acid?
1-methoxy-4-methylisoquinoline-7-carboxylic acid has a molecular weight of 217.22 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-methylisoquinoline-7-carboxylic acid is sourced from PubChem (CID 115063680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).