1-benzoyl-6,7-dimethoxyisoquinoline-4-carboxylic acid

C19H15NO5 — CID 22048357

IUPAC1-benzoyl-6,7-dimethoxyisoquinoline-4-carboxylic acid
SMILESCOc1cc2c(C(=O)O)cnc(C(=O)c3ccccc3)c2cc1OC
InChIInChI=1S/C19H15NO5/c1-24-15-8-12-13(9-16(15)25-2)17(20-10-14(12)19(22)23)18(21)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,22,23)
InChIKeyBPNJWGYAZGWPOV-UHFFFAOYSA-N
MW337.33 g/mol
LogP3.18
Rot. Bonds5

About 1-benzoyl-6,7-dimethoxyisoquinoline-4-carboxylic acid

1-benzoyl-6,7-dimethoxyisoquinoline-4-carboxylic acid (PubChem CID 22048357) has the molecular formula C19H15NO5 and a molecular weight of 337.33 g/mol. Its IUPAC name is 1-benzoyl-6,7-dimethoxyisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-benzoyl-6,7-dimethoxyisoquinoline-4-carboxylic acid
PubChem CID22048357
Molecular FormulaC19H15NO5
Molecular Weight337.33 g/mol
Exact Mass337.10
IUPAC Name1-benzoyl-6,7-dimethoxyisoquinoline-4-carboxylic acid
SMILESCOc1cc2c(C(=O)O)cnc(C(=O)c3ccccc3)c2cc1OC
InChIInChI=1S/C19H15NO5/c1-24-15-8-12-13(9-16(15)25-2)17(20-10-14(12)19(22)23)18(21)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,22,23)
InChIKeyBPNJWGYAZGWPOV-UHFFFAOYSA-N
XLogP3.18
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-6,7-dimethoxyisoquinoline-4-carboxylic acid?
The IUPAC name of 1-benzoyl-6,7-dimethoxyisoquinoline-4-carboxylic acid (CID 22048357) is 1-benzoyl-6,7-dimethoxyisoquinoline-4-carboxylic acid.
What is the SMILES notation for 1-benzoyl-6,7-dimethoxyisoquinoline-4-carboxylic acid?
The canonical SMILES for 1-benzoyl-6,7-dimethoxyisoquinoline-4-carboxylic acid is COc1cc2c(C(=O)O)cnc(C(=O)c3ccccc3)c2cc1OC.
What is the InChIKey of 1-benzoyl-6,7-dimethoxyisoquinoline-4-carboxylic acid?
The InChIKey is BPNJWGYAZGWPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO5/c1-24-15-8-12-13(9-16(15)25-2)17(20-10-14(12)19(22)23)18(21)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,22,23).
What are the key properties of 1-benzoyl-6,7-dimethoxyisoquinoline-4-carboxylic acid?
1-benzoyl-6,7-dimethoxyisoquinoline-4-carboxylic acid has a molecular weight of 337.33 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-6,7-dimethoxyisoquinoline-4-carboxylic acid is sourced from PubChem (CID 22048357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).