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

C28H26ClNO8 — CID 10929587

IUPACmethyl 2-(4-chlorophenyl)-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(Cl)cc1
InChIInChI=1S/C28H26ClNO8/c1-33-20-13-18-19(14-21(20)34-2)27(31)30(17-9-7-16(29)8-10-17)25(28(32)38-6)24(18)15-11-22(35-3)26(37-5)23(12-15)36-4/h7-14H,1-6H3
InChIKeyLMIOVWASPZQQJR-UHFFFAOYSA-N
MW539.97 g/mol
LogP5.14
Rot. Bonds8

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

methyl 2-(4-chlorophenyl)-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (PubChem CID 10929587) has the molecular formula C28H26ClNO8 and a molecular weight of 539.97 g/mol. Its IUPAC name is methyl 2-(4-chlorophenyl)-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-chlorophenyl)-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
PubChem CID10929587
Molecular FormulaC28H26ClNO8
Molecular Weight539.97 g/mol
Exact Mass539.13
IUPAC Namemethyl 2-(4-chlorophenyl)-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(Cl)cc1
InChIInChI=1S/C28H26ClNO8/c1-33-20-13-18-19(14-21(20)34-2)27(31)30(17-9-7-16(29)8-10-17)25(28(32)38-6)24(18)15-11-22(35-3)26(37-5)23(12-15)36-4/h7-14H,1-6H3
InChIKeyLMIOVWASPZQQJR-UHFFFAOYSA-N
XLogP5.14
TPSA94.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.97
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorophenyl)-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-(4-chlorophenyl)-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (CID 10929587) is methyl 2-(4-chlorophenyl)-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-(4-chlorophenyl)-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-(4-chlorophenyl)-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(Cl)cc1.
What is the InChIKey of methyl 2-(4-chlorophenyl)-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The InChIKey is LMIOVWASPZQQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClNO8/c1-33-20-13-18-19(14-21(20)34-2)27(31)30(17-9-7-16(29)8-10-17)25(28(32)38-6)24(18)15-11-22(35-3)26(37-5)23(12-15)36-4/h7-14H,1-6H3.
What are the key properties of methyl 2-(4-chlorophenyl)-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
methyl 2-(4-chlorophenyl)-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate has a molecular weight of 539.97 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorophenyl)-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate is sourced from PubChem (CID 10929587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).