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

C23H25NO8 — CID 11812295

IUPACmethyl 6,7-dimethoxy-2-methyl-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)n1C
InChIInChI=1S/C23H25NO8/c1-24-20(23(26)32-7)19(12-8-17(29-4)21(31-6)18(9-12)30-5)13-10-15(27-2)16(28-3)11-14(13)22(24)25/h8-11H,1-7H3
InChIKeySAIANZNAZKQKDP-UHFFFAOYSA-N
MW443.45 g/mol
LogP3.04
Rot. Bonds7

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

methyl 6,7-dimethoxy-2-methyl-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (PubChem CID 11812295) has the molecular formula C23H25NO8 and a molecular weight of 443.45 g/mol. Its IUPAC name is methyl 6,7-dimethoxy-2-methyl-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 6,7-dimethoxy-2-methyl-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
PubChem CID11812295
Molecular FormulaC23H25NO8
Molecular Weight443.45 g/mol
Exact Mass443.16
IUPAC Namemethyl 6,7-dimethoxy-2-methyl-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)n1C
InChIInChI=1S/C23H25NO8/c1-24-20(23(26)32-7)19(12-8-17(29-4)21(31-6)18(9-12)30-5)13-10-15(27-2)16(28-3)11-14(13)22(24)25/h8-11H,1-7H3
InChIKeySAIANZNAZKQKDP-UHFFFAOYSA-N
XLogP3.04
TPSA94.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 53.04
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-2-methyl-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The IUPAC name of methyl 6,7-dimethoxy-2-methyl-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (CID 11812295) is methyl 6,7-dimethoxy-2-methyl-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 6,7-dimethoxy-2-methyl-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The canonical SMILES for methyl 6,7-dimethoxy-2-methyl-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)n1C.
What is the InChIKey of methyl 6,7-dimethoxy-2-methyl-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The InChIKey is SAIANZNAZKQKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO8/c1-24-20(23(26)32-7)19(12-8-17(29-4)21(31-6)18(9-12)30-5)13-10-15(27-2)16(28-3)11-14(13)22(24)25/h8-11H,1-7H3.
What are the key properties of methyl 6,7-dimethoxy-2-methyl-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
methyl 6,7-dimethoxy-2-methyl-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate has a molecular weight of 443.45 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,7-dimethoxy-2-methyl-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate is sourced from PubChem (CID 11812295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).