ethyl 1-(3,4-dimethoxybenzoyl)-6,7-dimethoxyisoquinoline-3-carboxylate

C23H23NO7 — CID 11761685

IUPACethyl 1-(3,4-dimethoxybenzoyl)-6,7-dimethoxyisoquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2cc(OC)c(OC)cc2c(C(=O)c2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C23H23NO7/c1-6-31-23(26)16-9-14-11-19(29-4)20(30-5)12-15(14)21(24-16)22(25)13-7-8-17(27-2)18(10-13)28-3/h7-12H,6H2,1-5H3
InChIKeyMKZUTKFAUNOJFV-UHFFFAOYSA-N
MW425.44 g/mol
LogP3.68
Rot. Bonds8

About ethyl 1-(3,4-dimethoxybenzoyl)-6,7-dimethoxyisoquinoline-3-carboxylate

ethyl 1-(3,4-dimethoxybenzoyl)-6,7-dimethoxyisoquinoline-3-carboxylate (PubChem CID 11761685) has the molecular formula C23H23NO7 and a molecular weight of 425.44 g/mol. Its IUPAC name is ethyl 1-(3,4-dimethoxybenzoyl)-6,7-dimethoxyisoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3,4-dimethoxybenzoyl)-6,7-dimethoxyisoquinoline-3-carboxylate
PubChem CID11761685
Molecular FormulaC23H23NO7
Molecular Weight425.44 g/mol
Exact Mass425.15
IUPAC Nameethyl 1-(3,4-dimethoxybenzoyl)-6,7-dimethoxyisoquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2cc(OC)c(OC)cc2c(C(=O)c2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C23H23NO7/c1-6-31-23(26)16-9-14-11-19(29-4)20(30-5)12-15(14)21(24-16)22(25)13-7-8-17(27-2)18(10-13)28-3/h7-12H,6H2,1-5H3
InChIKeyMKZUTKFAUNOJFV-UHFFFAOYSA-N
XLogP3.68
TPSA93.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

diethyl 1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]pyrazole-3,5-dicarboxylate
CID 75526827
ethyl 5-(3,4-dimethoxybenzoyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 22222617
ethyl 4-chloro-6,7-dimethoxycinnoline-3-carboxylate
CID 67083777
ethyl 4-[(6,7-dimethoxy-1,2-dihydroindeno[1,2-c]pyrazol-3-yl)amino]benzoate
CID 91022354
(4-ethoxycarbonyl-2-methoxyphenyl) 3,4,5-trimethoxybenzoate
CID 7311951
(3,4-dimethoxyphenyl)-(4-ethoxyphenyl)methanone
CID 14297393
(3,4-dimethoxyphenyl)-(6-methyl-2-pyridinyl)methanone
CID 12623269
ethyl 5-methoxyisoquinoline-3-carboxylate
CID 131699571
ethyl 5-acetyl-2-methoxybenzoate
CID 97035919
ethyl 4-(6,7-dimethoxyquinolin-3-yl)benzoate
CID 10042684
propyl 4-ethoxy-3-methoxybenzoate
CID 78907992
diethyl 1-hydroxy-6,7-dimethoxynaphthalene-2,3-dicarboxylate
CID 152610053

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3,4-dimethoxybenzoyl)-6,7-dimethoxyisoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-(3,4-dimethoxybenzoyl)-6,7-dimethoxyisoquinoline-3-carboxylate (CID 11761685) is ethyl 1-(3,4-dimethoxybenzoyl)-6,7-dimethoxyisoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-(3,4-dimethoxybenzoyl)-6,7-dimethoxyisoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-(3,4-dimethoxybenzoyl)-6,7-dimethoxyisoquinoline-3-carboxylate is CCOC(=O)c1cc2cc(OC)c(OC)cc2c(C(=O)c2ccc(OC)c(OC)c2)n1.
What is the InChIKey of ethyl 1-(3,4-dimethoxybenzoyl)-6,7-dimethoxyisoquinoline-3-carboxylate?
The InChIKey is MKZUTKFAUNOJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO7/c1-6-31-23(26)16-9-14-11-19(29-4)20(30-5)12-15(14)21(24-16)22(25)13-7-8-17(27-2)18(10-13)28-3/h7-12H,6H2,1-5H3.
What are the key properties of ethyl 1-(3,4-dimethoxybenzoyl)-6,7-dimethoxyisoquinoline-3-carboxylate?
ethyl 1-(3,4-dimethoxybenzoyl)-6,7-dimethoxyisoquinoline-3-carboxylate has a molecular weight of 425.44 g/mol, XLogP of 3.68, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3,4-dimethoxybenzoyl)-6,7-dimethoxyisoquinoline-3-carboxylate is sourced from PubChem (CID 11761685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).