6,7-dimethoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylic acid

C20H17NO6 — CID 11394498

IUPAC6,7-dimethoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylic acid
SMILESCOc1cccc(C(=O)c2ncc(C(=O)O)c3cc(OC)c(OC)cc23)c1
InChIInChI=1S/C20H17NO6/c1-25-12-6-4-5-11(7-12)19(22)18-14-9-17(27-3)16(26-2)8-13(14)15(10-21-18)20(23)24/h4-10H,1-3H3,(H,23,24)
InChIKeyNMJRFKJTCHZCLZ-UHFFFAOYSA-N
MW367.36 g/mol
LogP3.19
Rot. Bonds6

About 6,7-dimethoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylic acid

6,7-dimethoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylic acid (PubChem CID 11394498) has the molecular formula C20H17NO6 and a molecular weight of 367.36 g/mol. Its IUPAC name is 6,7-dimethoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name6,7-dimethoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylic acid
PubChem CID11394498
Molecular FormulaC20H17NO6
Molecular Weight367.36 g/mol
Exact Mass367.11
IUPAC Name6,7-dimethoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylic acid
SMILESCOc1cccc(C(=O)c2ncc(C(=O)O)c3cc(OC)c(OC)cc23)c1
InChIInChI=1S/C20H17NO6/c1-25-12-6-4-5-11(7-12)19(22)18-14-9-17(27-3)16(26-2)8-13(14)15(10-21-18)20(23)24/h4-10H,1-3H3,(H,23,24)
InChIKeyNMJRFKJTCHZCLZ-UHFFFAOYSA-N
XLogP3.19
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylic acid?
The IUPAC name of 6,7-dimethoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylic acid (CID 11394498) is 6,7-dimethoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylic acid.
What is the SMILES notation for 6,7-dimethoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylic acid?
The canonical SMILES for 6,7-dimethoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylic acid is COc1cccc(C(=O)c2ncc(C(=O)O)c3cc(OC)c(OC)cc23)c1.
What is the InChIKey of 6,7-dimethoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylic acid?
The InChIKey is NMJRFKJTCHZCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO6/c1-25-12-6-4-5-11(7-12)19(22)18-14-9-17(27-3)16(26-2)8-13(14)15(10-21-18)20(23)24/h4-10H,1-3H3,(H,23,24).
What are the key properties of 6,7-dimethoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylic acid?
6,7-dimethoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylic acid has a molecular weight of 367.36 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylic acid is sourced from PubChem (CID 11394498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).