methyl 4-[[2-(1,3-benzodioxol-5-ylimino)-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate

C26H21N3O7 — CID 4602114

IUPACmethyl 4-[[2-(1,3-benzodioxol-5-ylimino)-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc3c(CO)cnc(C)c3o/c2=N\c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C26H21N3O7/c1-14-23-19(16(12-30)11-27-14)10-20(24(31)28-17-5-3-15(4-6-17)26(32)33-2)25(36-23)29-18-7-8-21-22(9-18)35-13-34-21/h3-11,30H,12-13H2,1-2H3,(H,28,31)/b29-25-
InChIKeyWWSGNAYSNODDIS-GNVQSUKOSA-N
MW487.47 g/mol
LogP3.63
Rot. Bonds5

About methyl 4-[[2-(1,3-benzodioxol-5-ylimino)-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate

methyl 4-[[2-(1,3-benzodioxol-5-ylimino)-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate (PubChem CID 4602114) has the molecular formula C26H21N3O7 and a molecular weight of 487.47 g/mol. Its IUPAC name is methyl 4-[[2-(1,3-benzodioxol-5-ylimino)-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(1,3-benzodioxol-5-ylimino)-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate
PubChem CID4602114
Molecular FormulaC26H21N3O7
Molecular Weight487.47 g/mol
Exact Mass487.14
IUPAC Namemethyl 4-[[2-(1,3-benzodioxol-5-ylimino)-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc3c(CO)cnc(C)c3o/c2=N\c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C26H21N3O7/c1-14-23-19(16(12-30)11-27-14)10-20(24(31)28-17-5-3-15(4-6-17)26(32)33-2)25(36-23)29-18-7-8-21-22(9-18)35-13-34-21/h3-11,30H,12-13H2,1-2H3,(H,28,31)/b29-25-
InChIKeyWWSGNAYSNODDIS-GNVQSUKOSA-N
XLogP3.63
TPSA132.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.47
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 4-[[2-(1,3-benzodioxol-5-ylimino)-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[5-(hydroxymethyl)-8-methyl-2-(4-methylphenyl)iminopyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate
CID 3411454
methyl 4-[[2-(4-ethoxycarbonylphenyl)imino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate
CID 5077861
methyl 4-[[5-(hydroxymethyl)-8-methyl-2-[4-(trifluoromethyl)phenyl]iminopyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate
CID 5077859
N-(4-bromophenyl)-2-(4-fluorophenyl)imino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carboxamide
CID 4139764
2-(4-carbamoylphenyl)imino-N-(3,5-dimethoxyphenyl)-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carboxamide
CID 15955914
N-(4-bromophenyl)-2-(3-fluoro-4-methylphenyl)imino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carboxamide
CID 4142357
N-(3,5-dimethoxyphenyl)-5-(hydroxymethyl)-8-methyl-2-phenyliminopyrano[2,3-c]pyridine-3-carboxamide
CID 15999418
N-(4-bromophenyl)-5-(hydroxymethyl)-2-(2-methoxyphenyl)imino-8-methylpyrano[2,3-c]pyridine-3-carboxamide
CID 4142465
2-(4-ethoxyphenyl)imino-5-(hydroxymethyl)-8-methyl-N-(3-methylphenyl)pyrano[2,3-c]pyridine-3-carboxamide
CID 5057442
2-(3-fluorophenyl)imino-5-(hydroxymethyl)-8-methyl-N-(3-methylphenyl)pyrano[2,3-c]pyridine-3-carboxamide
CID 3270511
2-(3,5-dimethoxyphenyl)imino-5-(hydroxymethyl)-8-methyl-N-[3-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridine-3-carboxamide
CID 4615110
5-(hydroxymethyl)-8-methyl-N-[3-(trifluoromethyl)phenyl]-2-(3,4,5-trimethoxyphenyl)iminopyrano[2,3-c]pyridine-3-carboxamide
CID 4611596

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(1,3-benzodioxol-5-ylimino)-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(1,3-benzodioxol-5-ylimino)-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate (CID 4602114) is methyl 4-[[2-(1,3-benzodioxol-5-ylimino)-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(1,3-benzodioxol-5-ylimino)-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(1,3-benzodioxol-5-ylimino)-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2cc3c(CO)cnc(C)c3o/c2=N\c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of methyl 4-[[2-(1,3-benzodioxol-5-ylimino)-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate?
The InChIKey is WWSGNAYSNODDIS-GNVQSUKOSA-N. The full InChI is InChI=1S/C26H21N3O7/c1-14-23-19(16(12-30)11-27-14)10-20(24(31)28-17-5-3-15(4-6-17)26(32)33-2)25(36-23)29-18-7-8-21-22(9-18)35-13-34-21/h3-11,30H,12-13H2,1-2H3,(H,28,31)/b29-25-.
What are the key properties of methyl 4-[[2-(1,3-benzodioxol-5-ylimino)-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate?
methyl 4-[[2-(1,3-benzodioxol-5-ylimino)-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate has a molecular weight of 487.47 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(1,3-benzodioxol-5-ylimino)-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 4602114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).