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

C22H23NO8 — CID 11122848

IUPACmethyl 6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)-2H-isoquinoline-3-carboxylate
SMILESCOC(=O)c1[nH]c(=O)c2cc(OC)c(OC)cc2c1-c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H23NO8/c1-26-14-9-12-13(10-15(14)27-2)21(24)23-19(22(25)31-6)18(12)11-7-16(28-3)20(30-5)17(8-11)29-4/h7-10H,1-6H3,(H,23,24)
InChIKeyVCYNRZGDEXCOND-UHFFFAOYSA-N
MW429.43 g/mol
LogP3.02
Rot. Bonds7

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

methyl 6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)-2H-isoquinoline-3-carboxylate (PubChem CID 11122848) has the molecular formula C22H23NO8 and a molecular weight of 429.43 g/mol. Its IUPAC name is methyl 6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)-2H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)-2H-isoquinoline-3-carboxylate
PubChem CID11122848
Molecular FormulaC22H23NO8
Molecular Weight429.43 g/mol
Exact Mass429.14
IUPAC Namemethyl 6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)-2H-isoquinoline-3-carboxylate
SMILESCOC(=O)c1[nH]c(=O)c2cc(OC)c(OC)cc2c1-c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H23NO8/c1-26-14-9-12-13(10-15(14)27-2)21(24)23-19(22(25)31-6)18(12)11-7-16(28-3)20(30-5)17(8-11)29-4/h7-10H,1-6H3,(H,23,24)
InChIKeyVCYNRZGDEXCOND-UHFFFAOYSA-N
XLogP3.02
TPSA105.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-(3,4,5-Trimethoxybenzoyl)glycine
CID 221611
2-Benzamidoethyl 3,4,5-trimethoxybenzoate
CID 1940983
3,4,5-trimethoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 5006032
N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]-3,4,5-trimethoxybenzamide
CID 2870146
phenyl{[(2Z)-3-(3,4,5-trimethoxyphenyl)-2-{[(3,4,5-trimethoxyphenyl)carbonyl]amino}prop-2-enoyl]amino}acetic acid
CID 5348700
{[(2E)-3-(4-fluorophenyl)-2-{[(3,4,5-trimethoxyphenyl)carbonyl]amino}prop-2-enoyl]amino}(phenyl)acetic acid
CID 6355592
6,7-dimethoxy-3-methoxycarbonyl-2-morpholino-4-(3,4,5-trimethoxyphenyl)-1(2H)-isoquinolinone
CID 10885756
2-Benzyl-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxy-phenyl)-1,2-dihydro-isoquinoline-3-carboxylic acid methyl ester
CID 11114030
6,7-Dimethoxy-1-oxo-2-phenyl-4-(3,4,5-trimethoxy-phenyl)-1,2-dihydro-isoquinoline-3-carboxylic acid methyl ester
CID 11145589
6,7-Dimethoxy-1-oxo-2-piperidin-1-yl-4-(3,4,5-trimethoxy-phenyl)-1,2-dihydro-isoquinoline-3-carboxylic acid methyl ester
CID 11730938
2-Cyclopentyl-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxy-phenyl)-1,2-dihydro-isoquinoline-3-carboxylic acid methyl ester
CID 11733770
6,7-Dimethoxy-2-methyl-1-oxo-4-(3,4,5-trimethoxy-phenyl)-1,2-dihydro-isoquinoline-3-carboxylic acid methyl ester
CID 11812295

Frequently Asked Questions

What is the IUPAC name of methyl 6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)-2H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)-2H-isoquinoline-3-carboxylate (CID 11122848) is methyl 6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)-2H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)-2H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)-2H-isoquinoline-3-carboxylate is COC(=O)c1[nH]c(=O)c2cc(OC)c(OC)cc2c1-c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of methyl 6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)-2H-isoquinoline-3-carboxylate?
The InChIKey is VCYNRZGDEXCOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO8/c1-26-14-9-12-13(10-15(14)27-2)21(24)23-19(22(25)31-6)18(12)11-7-16(28-3)20(30-5)17(8-11)29-4/h7-10H,1-6H3,(H,23,24).
What are the key properties of methyl 6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)-2H-isoquinoline-3-carboxylate?
methyl 6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)-2H-isoquinoline-3-carboxylate has a molecular weight of 429.43 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)-2H-isoquinoline-3-carboxylate is sourced from PubChem (CID 11122848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).