dimethyl 5-[[6-(4-methoxyphenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzene-1,3-dicarboxylate

C24H21N3O6 — CID 20910350

IUPACdimethyl 5-[[6-(4-methoxyphenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC2c3ncccc3C(=O)N2c2ccc(OC)cc2)cc(C(=O)OC)c1
InChIInChI=1S/C24H21N3O6/c1-31-18-8-6-17(7-9-18)27-21(20-19(22(27)28)5-4-10-25-20)26-16-12-14(23(29)32-2)11-15(13-16)24(30)33-3/h4-13,21,26H,1-3H3
InChIKeyWZEDPJJNNFDDGG-UHFFFAOYSA-N
MW447.45 g/mol
LogP3.43
Rot. Bonds6

About dimethyl 5-[[6-(4-methoxyphenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[6-(4-methoxyphenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzene-1,3-dicarboxylate (PubChem CID 20910350) has the molecular formula C24H21N3O6 and a molecular weight of 447.45 g/mol. Its IUPAC name is dimethyl 5-[[6-(4-methoxyphenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[6-(4-methoxyphenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzene-1,3-dicarboxylate
PubChem CID20910350
Molecular FormulaC24H21N3O6
Molecular Weight447.45 g/mol
Exact Mass447.14
IUPAC Namedimethyl 5-[[6-(4-methoxyphenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC2c3ncccc3C(=O)N2c2ccc(OC)cc2)cc(C(=O)OC)c1
InChIInChI=1S/C24H21N3O6/c1-31-18-8-6-17(7-9-18)27-21(20-19(22(27)28)5-4-10-25-20)26-16-12-14(23(29)32-2)11-15(13-16)24(30)33-3/h4-13,21,26H,1-3H3
InChIKeyWZEDPJJNNFDDGG-UHFFFAOYSA-N
XLogP3.43
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze dimethyl 5-[[6-(4-methoxyphenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

(7S)-7-(3-methoxyanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92689407
(7S)-7-(3,4-dimethylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92689427
(7R)-7-(3,4-dimethylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92689426
7-(2,4-dimethoxyanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 20910356
7-(2,6-dimethylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582226
7-(4-fluoro-2-methylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 20910371
6-(4-ethoxyphenyl)-7-(3-methoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582155
(7S)-7-(2,4-dimethylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714215
7-(2,5-difluoroanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 20910366
(7S)-7-(2,5-difluoroanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92689435
(7S)-7-(2-fluoroanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714141
(7S)-7-(2-ethylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714193

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[6-(4-methoxyphenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[6-(4-methoxyphenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzene-1,3-dicarboxylate (CID 20910350) is dimethyl 5-[[6-(4-methoxyphenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[6-(4-methoxyphenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[6-(4-methoxyphenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC2c3ncccc3C(=O)N2c2ccc(OC)cc2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[6-(4-methoxyphenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzene-1,3-dicarboxylate?
The InChIKey is WZEDPJJNNFDDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O6/c1-31-18-8-6-17(7-9-18)27-21(20-19(22(27)28)5-4-10-25-20)26-16-12-14(23(29)32-2)11-15(13-16)24(30)33-3/h4-13,21,26H,1-3H3.
What are the key properties of dimethyl 5-[[6-(4-methoxyphenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[6-(4-methoxyphenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzene-1,3-dicarboxylate has a molecular weight of 447.45 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[6-(4-methoxyphenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 20910350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).