ethyl 1-(2,3-dimethoxyphenyl)-5,6,7-trimethoxyisoquinoline-3-carboxylate

C23H25NO7 — CID 10862860

IUPACethyl 1-(2,3-dimethoxyphenyl)-5,6,7-trimethoxyisoquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2c(OC)c(OC)c(OC)cc2c(-c2cccc(OC)c2OC)n1
InChIInChI=1S/C23H25NO7/c1-7-31-23(25)16-11-15-14(12-18(27-3)22(30-6)21(15)29-5)19(24-16)13-9-8-10-17(26-2)20(13)28-4/h8-12H,7H2,1-6H3
InChIKeySWEZEIRSNFPRIJ-UHFFFAOYSA-N
MW427.45 g/mol
LogP4.12
Rot. Bonds8

About ethyl 1-(2,3-dimethoxyphenyl)-5,6,7-trimethoxyisoquinoline-3-carboxylate

ethyl 1-(2,3-dimethoxyphenyl)-5,6,7-trimethoxyisoquinoline-3-carboxylate (PubChem CID 10862860) has the molecular formula C23H25NO7 and a molecular weight of 427.45 g/mol. Its IUPAC name is ethyl 1-(2,3-dimethoxyphenyl)-5,6,7-trimethoxyisoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,3-dimethoxyphenyl)-5,6,7-trimethoxyisoquinoline-3-carboxylate
PubChem CID10862860
Molecular FormulaC23H25NO7
Molecular Weight427.45 g/mol
Exact Mass427.16
IUPAC Nameethyl 1-(2,3-dimethoxyphenyl)-5,6,7-trimethoxyisoquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2c(OC)c(OC)c(OC)cc2c(-c2cccc(OC)c2OC)n1
InChIInChI=1S/C23H25NO7/c1-7-31-23(25)16-11-15-14(12-18(27-3)22(30-6)21(15)29-5)19(24-16)13-9-8-10-17(26-2)20(13)28-4/h8-12H,7H2,1-6H3
InChIKeySWEZEIRSNFPRIJ-UHFFFAOYSA-N
XLogP4.12
TPSA85.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 5-methoxyisoquinoline-3-carboxylate
CID 131699571
ethyl 3-(2,3-dimethoxyphenyl)pyridine-2-carboxylate
CID 15681324
ethyl 9-methyl-1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indole-3-carboxylate
CID 25266085
ethyl 5-(2-ethoxy-3-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169399469
ethyl 5-(2,3-dimethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 53271349
ethyl 3,8-dimethoxynaphthalene-2-carboxylate
CID 170872170
ethyl 1-(3,4-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 50923214
ethyl 2-ethoxy-3-methoxybenzoate
CID 82186199
ethyl 5-(2,3-dimethoxyphenyl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylate
CID 53271325
ethyl 4-methoxy-6-methyl-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 134663138
2-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)-6-methoxyphenoxy]propanoic acid
CID 169400503
5-(2,3-dimethoxyphenyl)-3-methyl-2H-pyrazolo[4,3-c]isoquinoline
CID 10403663

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,3-dimethoxyphenyl)-5,6,7-trimethoxyisoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-(2,3-dimethoxyphenyl)-5,6,7-trimethoxyisoquinoline-3-carboxylate (CID 10862860) is ethyl 1-(2,3-dimethoxyphenyl)-5,6,7-trimethoxyisoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-(2,3-dimethoxyphenyl)-5,6,7-trimethoxyisoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-(2,3-dimethoxyphenyl)-5,6,7-trimethoxyisoquinoline-3-carboxylate is CCOC(=O)c1cc2c(OC)c(OC)c(OC)cc2c(-c2cccc(OC)c2OC)n1.
What is the InChIKey of ethyl 1-(2,3-dimethoxyphenyl)-5,6,7-trimethoxyisoquinoline-3-carboxylate?
The InChIKey is SWEZEIRSNFPRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO7/c1-7-31-23(25)16-11-15-14(12-18(27-3)22(30-6)21(15)29-5)19(24-16)13-9-8-10-17(26-2)20(13)28-4/h8-12H,7H2,1-6H3.
What are the key properties of ethyl 1-(2,3-dimethoxyphenyl)-5,6,7-trimethoxyisoquinoline-3-carboxylate?
ethyl 1-(2,3-dimethoxyphenyl)-5,6,7-trimethoxyisoquinoline-3-carboxylate has a molecular weight of 427.45 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,3-dimethoxyphenyl)-5,6,7-trimethoxyisoquinoline-3-carboxylate is sourced from PubChem (CID 10862860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).