methyl 4-[[2-(4-ethoxycarbonylphenyl)imino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate

C28H25N3O7 — CID 5077861

IUPACmethyl 4-[[2-(4-ethoxycarbonylphenyl)imino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(/N=c2\oc3c(C)ncc(CO)c3cc2C(=O)Nc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C28H25N3O7/c1-4-37-28(35)18-7-11-21(12-8-18)31-26-23(13-22-19(15-32)14-29-16(2)24(22)38-26)25(33)30-20-9-5-17(6-10-20)27(34)36-3/h5-14,32H,4,15H2,1-3H3,(H,30,33)/b31-26-
InChIKeyOXHZVKBDURBRMK-ZXPTYKNPSA-N
MW515.52 g/mol
LogP4.08
Rot. Bonds7

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

methyl 4-[[2-(4-ethoxycarbonylphenyl)imino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate (PubChem CID 5077861) has the molecular formula C28H25N3O7 and a molecular weight of 515.52 g/mol. Its IUPAC name is methyl 4-[[2-(4-ethoxycarbonylphenyl)imino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(4-ethoxycarbonylphenyl)imino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate
PubChem CID5077861
Molecular FormulaC28H25N3O7
Molecular Weight515.52 g/mol
Exact Mass515.17
IUPAC Namemethyl 4-[[2-(4-ethoxycarbonylphenyl)imino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(/N=c2\oc3c(C)ncc(CO)c3cc2C(=O)Nc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C28H25N3O7/c1-4-37-28(35)18-7-11-21(12-8-18)31-26-23(13-22-19(15-32)14-29-16(2)24(22)38-26)25(33)30-20-9-5-17(6-10-20)27(34)36-3/h5-14,32H,4,15H2,1-3H3,(H,30,33)/b31-26-
InChIKeyOXHZVKBDURBRMK-ZXPTYKNPSA-N
XLogP4.08
TPSA140.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.52
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 4-[[2-(4-ethoxycarbonylphenyl)imino-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-[[5-(hydroxymethyl)-8-methyl-2-[4-(trifluoromethyl)phenyl]iminopyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate
CID 5077859
methyl 4-[[2-(1,3-benzodioxol-5-ylimino)-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate
CID 4602114
2-(4-carbamoylphenyl)imino-N-(3,5-dimethoxyphenyl)-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carboxamide
CID 15955914
2-(4-chlorophenyl)imino-5-(hydroxymethyl)-N-(4-methoxyphenyl)-8-methylpyrano[2,3-c]pyridine-3-carboxamide
CID 5218954
2-(4-ethoxyphenyl)imino-5-(hydroxymethyl)-8-methyl-N-(3-methylphenyl)pyrano[2,3-c]pyridine-3-carboxamide
CID 5057442
N-(3,5-dimethoxyphenyl)-5-(hydroxymethyl)-8-methyl-2-phenyliminopyrano[2,3-c]pyridine-3-carboxamide
CID 15999418
N-(4-bromophenyl)-2-(3-fluoro-4-methylphenyl)imino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carboxamide
CID 4142357
2-(3-chloro-4-fluorophenyl)imino-5-(hydroxymethyl)-8-methyl-N-(4-methylphenyl)pyrano[2,3-c]pyridine-3-carboxamide
CID 5063502
5-(hydroxymethyl)-N-(2-methoxyphenyl)-8-methyl-2-phenyliminopyrano[2,3-c]pyridine-3-carboxamide
CID 3444611
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-(4-ethoxycarbonylphenyl)imino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(4-ethoxycarbonylphenyl)imino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate (CID 5077861) is methyl 4-[[2-(4-ethoxycarbonylphenyl)imino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(4-ethoxycarbonylphenyl)imino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(4-ethoxycarbonylphenyl)imino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate is CCOC(=O)c1ccc(/N=c2\oc3c(C)ncc(CO)c3cc2C(=O)Nc2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[[2-(4-ethoxycarbonylphenyl)imino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate?
The InChIKey is OXHZVKBDURBRMK-ZXPTYKNPSA-N. The full InChI is InChI=1S/C28H25N3O7/c1-4-37-28(35)18-7-11-21(12-8-18)31-26-23(13-22-19(15-32)14-29-16(2)24(22)38-26)25(33)30-20-9-5-17(6-10-20)27(34)36-3/h5-14,32H,4,15H2,1-3H3,(H,30,33)/b31-26-.
What are the key properties of methyl 4-[[2-(4-ethoxycarbonylphenyl)imino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate?
methyl 4-[[2-(4-ethoxycarbonylphenyl)imino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate has a molecular weight of 515.52 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(4-ethoxycarbonylphenyl)imino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 5077861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).