6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylic acid

C16H19NO5 — CID 3566558

IUPAC6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylic acid
SMILESCOc1cc2c(C(=O)O)cn(CC(C)C)c(=O)c2cc1OC
InChIInChI=1S/C16H19NO5/c1-9(2)7-17-8-12(16(19)20)10-5-13(21-3)14(22-4)6-11(10)15(17)18/h5-6,8-9H,7H2,1-4H3,(H,19,20)
InChIKeyOJBPWANHPVBEER-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.37
Rot. Bonds5

About 6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylic acid

6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylic acid (PubChem CID 3566558) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is 6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylic acid
PubChem CID3566558
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylic acid
SMILESCOc1cc2c(C(=O)O)cn(CC(C)C)c(=O)c2cc1OC
InChIInChI=1S/C16H19NO5/c1-9(2)7-17-8-12(16(19)20)10-5-13(21-3)14(22-4)6-11(10)15(17)18/h5-6,8-9H,7H2,1-4H3,(H,19,20)
InChIKeyOJBPWANHPVBEER-UHFFFAOYSA-N
XLogP2.37
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylic acid?
The IUPAC name of 6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylic acid (CID 3566558) is 6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylic acid.
What is the SMILES notation for 6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylic acid?
The canonical SMILES for 6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylic acid is COc1cc2c(C(=O)O)cn(CC(C)C)c(=O)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylic acid?
The InChIKey is OJBPWANHPVBEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-9(2)7-17-8-12(16(19)20)10-5-13(21-3)14(22-4)6-11(10)15(17)18/h5-6,8-9H,7H2,1-4H3,(H,19,20).
What are the key properties of 6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylic acid?
6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylic acid has a molecular weight of 305.33 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylic acid is sourced from PubChem (CID 3566558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).