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

C28H27NO8 — CID 11145589

IUPACmethyl 6,7-dimethoxy-1-oxo-2-phenyl-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-c1ccccc1
InChIInChI=1S/C28H27NO8/c1-32-20-14-18-19(15-21(20)33-2)27(30)29(17-10-8-7-9-11-17)25(28(31)37-6)24(18)16-12-22(34-3)26(36-5)23(13-16)35-4/h7-15H,1-6H3
InChIKeyZZHLWMLYUWCULZ-UHFFFAOYSA-N
MW505.52 g/mol
LogP4.49
Rot. Bonds8

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

methyl 6,7-dimethoxy-1-oxo-2-phenyl-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (PubChem CID 11145589) has the molecular formula C28H27NO8 and a molecular weight of 505.52 g/mol. Its IUPAC name is methyl 6,7-dimethoxy-1-oxo-2-phenyl-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 6,7-dimethoxy-1-oxo-2-phenyl-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
PubChem CID11145589
Molecular FormulaC28H27NO8
Molecular Weight505.52 g/mol
Exact Mass505.17
IUPAC Namemethyl 6,7-dimethoxy-1-oxo-2-phenyl-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-c1ccccc1
InChIInChI=1S/C28H27NO8/c1-32-20-14-18-19(15-21(20)33-2)27(30)29(17-10-8-7-9-11-17)25(28(31)37-6)24(18)16-12-22(34-3)26(36-5)23(13-16)35-4/h7-15H,1-6H3
InChIKeyZZHLWMLYUWCULZ-UHFFFAOYSA-N
XLogP4.49
TPSA94.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.52
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 6,7-dimethoxy-1-oxo-2-phenyl-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The IUPAC name of methyl 6,7-dimethoxy-1-oxo-2-phenyl-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (CID 11145589) is methyl 6,7-dimethoxy-1-oxo-2-phenyl-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 6,7-dimethoxy-1-oxo-2-phenyl-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The canonical SMILES for methyl 6,7-dimethoxy-1-oxo-2-phenyl-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-c1ccccc1.
What is the InChIKey of methyl 6,7-dimethoxy-1-oxo-2-phenyl-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The InChIKey is ZZHLWMLYUWCULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO8/c1-32-20-14-18-19(15-21(20)33-2)27(30)29(17-10-8-7-9-11-17)25(28(31)37-6)24(18)16-12-22(34-3)26(36-5)23(13-16)35-4/h7-15H,1-6H3.
What are the key properties of methyl 6,7-dimethoxy-1-oxo-2-phenyl-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
methyl 6,7-dimethoxy-1-oxo-2-phenyl-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate has a molecular weight of 505.52 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,7-dimethoxy-1-oxo-2-phenyl-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate is sourced from PubChem (CID 11145589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).