furan-2-ylmethyl 6,7-dimethoxy-2-(4-methylphenyl)-1-oxoisoquinoline-4-carboxylate

C24H21NO6 — CID 53092732

IUPACfuran-2-ylmethyl 6,7-dimethoxy-2-(4-methylphenyl)-1-oxoisoquinoline-4-carboxylate
SMILESCOc1cc2c(C(=O)OCc3ccco3)cn(-c3ccc(C)cc3)c(=O)c2cc1OC
InChIInChI=1S/C24H21NO6/c1-15-6-8-16(9-7-15)25-13-20(24(27)31-14-17-5-4-10-30-17)18-11-21(28-2)22(29-3)12-19(18)23(25)26/h4-13H,14H2,1-3H3
InChIKeyHAJMLFBPKDHYLZ-UHFFFAOYSA-N
MW419.43 g/mol
LogP4.27
Rot. Bonds6

About furan-2-ylmethyl 6,7-dimethoxy-2-(4-methylphenyl)-1-oxoisoquinoline-4-carboxylate

furan-2-ylmethyl 6,7-dimethoxy-2-(4-methylphenyl)-1-oxoisoquinoline-4-carboxylate (PubChem CID 53092732) has the molecular formula C24H21NO6 and a molecular weight of 419.43 g/mol. Its IUPAC name is furan-2-ylmethyl 6,7-dimethoxy-2-(4-methylphenyl)-1-oxoisoquinoline-4-carboxylate.

Molecular Properties

Compound Namefuran-2-ylmethyl 6,7-dimethoxy-2-(4-methylphenyl)-1-oxoisoquinoline-4-carboxylate
PubChem CID53092732
Molecular FormulaC24H21NO6
Molecular Weight419.43 g/mol
Exact Mass419.14
IUPAC Namefuran-2-ylmethyl 6,7-dimethoxy-2-(4-methylphenyl)-1-oxoisoquinoline-4-carboxylate
SMILESCOc1cc2c(C(=O)OCc3ccco3)cn(-c3ccc(C)cc3)c(=O)c2cc1OC
InChIInChI=1S/C24H21NO6/c1-15-6-8-16(9-7-15)25-13-20(24(27)31-14-17-5-4-10-30-17)18-11-21(28-2)22(29-3)12-19(18)23(25)26/h4-13H,14H2,1-3H3
InChIKeyHAJMLFBPKDHYLZ-UHFFFAOYSA-N
XLogP4.27
TPSA79.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of furan-2-ylmethyl 6,7-dimethoxy-2-(4-methylphenyl)-1-oxoisoquinoline-4-carboxylate?
The IUPAC name of furan-2-ylmethyl 6,7-dimethoxy-2-(4-methylphenyl)-1-oxoisoquinoline-4-carboxylate (CID 53092732) is furan-2-ylmethyl 6,7-dimethoxy-2-(4-methylphenyl)-1-oxoisoquinoline-4-carboxylate.
What is the SMILES notation for furan-2-ylmethyl 6,7-dimethoxy-2-(4-methylphenyl)-1-oxoisoquinoline-4-carboxylate?
The canonical SMILES for furan-2-ylmethyl 6,7-dimethoxy-2-(4-methylphenyl)-1-oxoisoquinoline-4-carboxylate is COc1cc2c(C(=O)OCc3ccco3)cn(-c3ccc(C)cc3)c(=O)c2cc1OC.
What is the InChIKey of furan-2-ylmethyl 6,7-dimethoxy-2-(4-methylphenyl)-1-oxoisoquinoline-4-carboxylate?
The InChIKey is HAJMLFBPKDHYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO6/c1-15-6-8-16(9-7-15)25-13-20(24(27)31-14-17-5-4-10-30-17)18-11-21(28-2)22(29-3)12-19(18)23(25)26/h4-13H,14H2,1-3H3.
What are the key properties of furan-2-ylmethyl 6,7-dimethoxy-2-(4-methylphenyl)-1-oxoisoquinoline-4-carboxylate?
furan-2-ylmethyl 6,7-dimethoxy-2-(4-methylphenyl)-1-oxoisoquinoline-4-carboxylate has a molecular weight of 419.43 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-ylmethyl 6,7-dimethoxy-2-(4-methylphenyl)-1-oxoisoquinoline-4-carboxylate is sourced from PubChem (CID 53092732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).