3-[3,4-bis(phenylmethoxy)phenyl]-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C33H31NO7 — CID 18675675

IUPAC3-[3,4-bis(phenylmethoxy)phenyl]-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCOc1cc2c(cc1OC)C(C(=O)O)C(c1ccc(OCc3ccccc3)c(OCc3ccccc3)c1)N(C)C2=O
InChIInChI=1S/C33H31NO7/c1-34-31(30(33(36)37)24-17-27(38-2)28(39-3)18-25(24)32(34)35)23-14-15-26(40-19-21-10-6-4-7-11-21)29(16-23)41-20-22-12-8-5-9-13-22/h4-18,30-31H,19-20H2,1-3H3,(H,36,37)
InChIKeyMPCONSKSVLKQSL-UHFFFAOYSA-N
MW553.61 g/mol
LogP5.86
Rot. Bonds10

About 3-[3,4-bis(phenylmethoxy)phenyl]-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

3-[3,4-bis(phenylmethoxy)phenyl]-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 18675675) has the molecular formula C33H31NO7 and a molecular weight of 553.61 g/mol. Its IUPAC name is 3-[3,4-bis(phenylmethoxy)phenyl]-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-[3,4-bis(phenylmethoxy)phenyl]-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID18675675
Molecular FormulaC33H31NO7
Molecular Weight553.61 g/mol
Exact Mass553.21
IUPAC Name3-[3,4-bis(phenylmethoxy)phenyl]-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCOc1cc2c(cc1OC)C(C(=O)O)C(c1ccc(OCc3ccccc3)c(OCc3ccccc3)c1)N(C)C2=O
InChIInChI=1S/C33H31NO7/c1-34-31(30(33(36)37)24-17-27(38-2)28(39-3)18-25(24)32(34)35)23-14-15-26(40-19-21-10-6-4-7-11-21)29(16-23)41-20-22-12-8-5-9-13-22/h4-18,30-31H,19-20H2,1-3H3,(H,36,37)
InChIKeyMPCONSKSVLKQSL-UHFFFAOYSA-N
XLogP5.86
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.61
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3,4-bis(phenylmethoxy)phenyl]-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of 3-[3,4-bis(phenylmethoxy)phenyl]-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 18675675) is 3-[3,4-bis(phenylmethoxy)phenyl]-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 3-[3,4-bis(phenylmethoxy)phenyl]-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 3-[3,4-bis(phenylmethoxy)phenyl]-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is COc1cc2c(cc1OC)C(C(=O)O)C(c1ccc(OCc3ccccc3)c(OCc3ccccc3)c1)N(C)C2=O.
What is the InChIKey of 3-[3,4-bis(phenylmethoxy)phenyl]-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is MPCONSKSVLKQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31NO7/c1-34-31(30(33(36)37)24-17-27(38-2)28(39-3)18-25(24)32(34)35)23-14-15-26(40-19-21-10-6-4-7-11-21)29(16-23)41-20-22-12-8-5-9-13-22/h4-18,30-31H,19-20H2,1-3H3,(H,36,37).
What are the key properties of 3-[3,4-bis(phenylmethoxy)phenyl]-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
3-[3,4-bis(phenylmethoxy)phenyl]-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 553.61 g/mol, XLogP of 5.86, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-bis(phenylmethoxy)phenyl]-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 18675675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).