6,8-dimethoxy-1-(3-oxo-1H-isoindole-2-carbonyl)isoquinoline-4-carboxylic acid

C21H16N2O6 — CID 68613498

IUPAC6,8-dimethoxy-1-(3-oxo-1H-isoindole-2-carbonyl)isoquinoline-4-carboxylic acid
SMILESCOc1cc(OC)c2c(C(=O)N3Cc4ccccc4C3=O)ncc(C(=O)O)c2c1
InChIInChI=1S/C21H16N2O6/c1-28-12-7-14-15(21(26)27)9-22-18(17(14)16(8-12)29-2)20(25)23-10-11-5-3-4-6-13(11)19(23)24/h3-9H,10H2,1-2H3,(H,26,27)
InChIKeyGYKONZIVERFKRB-UHFFFAOYSA-N
MW392.37 g/mol
LogP2.75
Rot. Bonds4

About 6,8-dimethoxy-1-(3-oxo-1H-isoindole-2-carbonyl)isoquinoline-4-carboxylic acid

6,8-dimethoxy-1-(3-oxo-1H-isoindole-2-carbonyl)isoquinoline-4-carboxylic acid (PubChem CID 68613498) has the molecular formula C21H16N2O6 and a molecular weight of 392.37 g/mol. Its IUPAC name is 6,8-dimethoxy-1-(3-oxo-1H-isoindole-2-carbonyl)isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name6,8-dimethoxy-1-(3-oxo-1H-isoindole-2-carbonyl)isoquinoline-4-carboxylic acid
PubChem CID68613498
Molecular FormulaC21H16N2O6
Molecular Weight392.37 g/mol
Exact Mass392.10
IUPAC Name6,8-dimethoxy-1-(3-oxo-1H-isoindole-2-carbonyl)isoquinoline-4-carboxylic acid
SMILESCOc1cc(OC)c2c(C(=O)N3Cc4ccccc4C3=O)ncc(C(=O)O)c2c1
InChIInChI=1S/C21H16N2O6/c1-28-12-7-14-15(21(26)27)9-22-18(17(14)16(8-12)29-2)20(25)23-10-11-5-3-4-6-13(11)19(23)24/h3-9H,10H2,1-2H3,(H,26,27)
InChIKeyGYKONZIVERFKRB-UHFFFAOYSA-N
XLogP2.75
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,8-dimethoxy-1-(3-oxo-1H-isoindole-2-carbonyl)isoquinoline-4-carboxylic acid?
The IUPAC name of 6,8-dimethoxy-1-(3-oxo-1H-isoindole-2-carbonyl)isoquinoline-4-carboxylic acid (CID 68613498) is 6,8-dimethoxy-1-(3-oxo-1H-isoindole-2-carbonyl)isoquinoline-4-carboxylic acid.
What is the SMILES notation for 6,8-dimethoxy-1-(3-oxo-1H-isoindole-2-carbonyl)isoquinoline-4-carboxylic acid?
The canonical SMILES for 6,8-dimethoxy-1-(3-oxo-1H-isoindole-2-carbonyl)isoquinoline-4-carboxylic acid is COc1cc(OC)c2c(C(=O)N3Cc4ccccc4C3=O)ncc(C(=O)O)c2c1.
What is the InChIKey of 6,8-dimethoxy-1-(3-oxo-1H-isoindole-2-carbonyl)isoquinoline-4-carboxylic acid?
The InChIKey is GYKONZIVERFKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O6/c1-28-12-7-14-15(21(26)27)9-22-18(17(14)16(8-12)29-2)20(25)23-10-11-5-3-4-6-13(11)19(23)24/h3-9H,10H2,1-2H3,(H,26,27).
What are the key properties of 6,8-dimethoxy-1-(3-oxo-1H-isoindole-2-carbonyl)isoquinoline-4-carboxylic acid?
6,8-dimethoxy-1-(3-oxo-1H-isoindole-2-carbonyl)isoquinoline-4-carboxylic acid has a molecular weight of 392.37 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dimethoxy-1-(3-oxo-1H-isoindole-2-carbonyl)isoquinoline-4-carboxylic acid is sourced from PubChem (CID 68613498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).