methyl 2-(4-hydroxyphenyl)-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate

C28H27NO9 — CID 10962385

IUPACmethyl 2-(4-hydroxyphenyl)-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OC)cc2c(=O)n1-c1ccc(O)cc1
InChIInChI=1S/C28H27NO9/c1-33-20-13-18-19(14-21(20)34-2)27(31)29(16-7-9-17(30)10-8-16)25(28(32)38-6)24(18)15-11-22(35-3)26(37-5)23(12-15)36-4/h7-14,30H,1-6H3
InChIKeyKDDUDKICHBLUHR-UHFFFAOYSA-N
MW521.52 g/mol
LogP4.19
Rot. Bonds8

About methyl 2-(4-hydroxyphenyl)-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate

methyl 2-(4-hydroxyphenyl)-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (PubChem CID 10962385) has the molecular formula C28H27NO9 and a molecular weight of 521.52 g/mol. Its IUPAC name is methyl 2-(4-hydroxyphenyl)-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-hydroxyphenyl)-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
PubChem CID10962385
Molecular FormulaC28H27NO9
Molecular Weight521.52 g/mol
Exact Mass521.17
IUPAC Namemethyl 2-(4-hydroxyphenyl)-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OC)cc2c(=O)n1-c1ccc(O)cc1
InChIInChI=1S/C28H27NO9/c1-33-20-13-18-19(14-21(20)34-2)27(31)29(16-7-9-17(30)10-8-16)25(28(32)38-6)24(18)15-11-22(35-3)26(37-5)23(12-15)36-4/h7-14,30H,1-6H3
InChIKeyKDDUDKICHBLUHR-UHFFFAOYSA-N
XLogP4.19
TPSA114.68 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.52
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-hydroxyphenyl)-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-(4-hydroxyphenyl)-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (CID 10962385) is methyl 2-(4-hydroxyphenyl)-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-(4-hydroxyphenyl)-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-(4-hydroxyphenyl)-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate is COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OC)cc2c(=O)n1-c1ccc(O)cc1.
What is the InChIKey of methyl 2-(4-hydroxyphenyl)-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The InChIKey is KDDUDKICHBLUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO9/c1-33-20-13-18-19(14-21(20)34-2)27(31)29(16-7-9-17(30)10-8-16)25(28(32)38-6)24(18)15-11-22(35-3)26(37-5)23(12-15)36-4/h7-14,30H,1-6H3.
What are the key properties of methyl 2-(4-hydroxyphenyl)-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
methyl 2-(4-hydroxyphenyl)-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate has a molecular weight of 521.52 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-hydroxyphenyl)-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate is sourced from PubChem (CID 10962385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).