methyl 4-[[5-(hydroxymethyl)-8-methyl-2-(4-methylphenyl)iminopyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate

C26H23N3O5 — CID 3411454

IUPACmethyl 4-[[5-(hydroxymethyl)-8-methyl-2-(4-methylphenyl)iminopyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc3c(CO)cnc(C)c3o/c2=N\c2ccc(C)cc2)cc1
InChIInChI=1S/C26H23N3O5/c1-15-4-8-20(9-5-15)29-25-22(12-21-18(14-30)13-27-16(2)23(21)34-25)24(31)28-19-10-6-17(7-11-19)26(32)33-3/h4-13,30H,14H2,1-3H3,(H,28,31)/b29-25-
InChIKeySXKASGWNOUVSCE-GNVQSUKOSA-N
MW457.49 g/mol
LogP4.21
Rot. Bonds5

About methyl 4-[[5-(hydroxymethyl)-8-methyl-2-(4-methylphenyl)iminopyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate

methyl 4-[[5-(hydroxymethyl)-8-methyl-2-(4-methylphenyl)iminopyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate (PubChem CID 3411454) has the molecular formula C26H23N3O5 and a molecular weight of 457.49 g/mol. Its IUPAC name is methyl 4-[[5-(hydroxymethyl)-8-methyl-2-(4-methylphenyl)iminopyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-(hydroxymethyl)-8-methyl-2-(4-methylphenyl)iminopyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate
PubChem CID3411454
Molecular FormulaC26H23N3O5
Molecular Weight457.49 g/mol
Exact Mass457.16
IUPAC Namemethyl 4-[[5-(hydroxymethyl)-8-methyl-2-(4-methylphenyl)iminopyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc3c(CO)cnc(C)c3o/c2=N\c2ccc(C)cc2)cc1
InChIInChI=1S/C26H23N3O5/c1-15-4-8-20(9-5-15)29-25-22(12-21-18(14-30)13-27-16(2)23(21)34-25)24(31)28-19-10-6-17(7-11-19)26(32)33-3/h4-13,30H,14H2,1-3H3,(H,28,31)/b29-25-
InChIKeySXKASGWNOUVSCE-GNVQSUKOSA-N
XLogP4.21
TPSA114.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[5-(hydroxymethyl)-8-methyl-2-(4-methylphenyl)iminopyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate with MolForge

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Related Compounds

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
methyl 4-[[2-(1,3-benzodioxol-5-ylimino)-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate
CID 4602114
2-(4-chlorophenyl)imino-5-(hydroxymethyl)-N-(4-methoxyphenyl)-8-methylpyrano[2,3-c]pyridine-3-carboxamide
CID 5218954
2-(3-chloro-4-fluorophenyl)imino-5-(hydroxymethyl)-8-methyl-N-(4-methylphenyl)pyrano[2,3-c]pyridine-3-carboxamide
CID 5063502
2-(3-carbamoylphenyl)imino-5-(hydroxymethyl)-8-methyl-N-(4-methylphenyl)pyrano[2,3-c]pyridine-3-carboxamide
CID 4691863
2-(4-carbamoylphenyl)imino-N-(3,5-dimethoxyphenyl)-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carboxamide
CID 15955914
N-(3,5-dimethoxyphenyl)-5-(hydroxymethyl)-8-methyl-2-phenyliminopyrano[2,3-c]pyridine-3-carboxamide
CID 15999418
2-(4-ethoxyphenyl)imino-5-(hydroxymethyl)-8-methyl-N-(3-methylphenyl)pyrano[2,3-c]pyridine-3-carboxamide
CID 5057442
N-(4-bromophenyl)-2-(3-fluoro-4-methylphenyl)imino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carboxamide
CID 4142357
N-(3,4-difluorophenyl)-5-(hydroxymethyl)-8-methyl-2-(4-phenoxyphenyl)iminopyrano[2,3-c]pyridine-3-carboxamide
CID 53337890
5-(hydroxymethyl)-N-(2-methoxyphenyl)-8-methyl-2-phenyliminopyrano[2,3-c]pyridine-3-carboxamide
CID 3444611

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(hydroxymethyl)-8-methyl-2-(4-methylphenyl)iminopyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[5-(hydroxymethyl)-8-methyl-2-(4-methylphenyl)iminopyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate (CID 3411454) is methyl 4-[[5-(hydroxymethyl)-8-methyl-2-(4-methylphenyl)iminopyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[5-(hydroxymethyl)-8-methyl-2-(4-methylphenyl)iminopyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[5-(hydroxymethyl)-8-methyl-2-(4-methylphenyl)iminopyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2cc3c(CO)cnc(C)c3o/c2=N\c2ccc(C)cc2)cc1.
What is the InChIKey of methyl 4-[[5-(hydroxymethyl)-8-methyl-2-(4-methylphenyl)iminopyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate?
The InChIKey is SXKASGWNOUVSCE-GNVQSUKOSA-N. The full InChI is InChI=1S/C26H23N3O5/c1-15-4-8-20(9-5-15)29-25-22(12-21-18(14-30)13-27-16(2)23(21)34-25)24(31)28-19-10-6-17(7-11-19)26(32)33-3/h4-13,30H,14H2,1-3H3,(H,28,31)/b29-25-.
What are the key properties of methyl 4-[[5-(hydroxymethyl)-8-methyl-2-(4-methylphenyl)iminopyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate?
methyl 4-[[5-(hydroxymethyl)-8-methyl-2-(4-methylphenyl)iminopyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate has a molecular weight of 457.49 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(hydroxymethyl)-8-methyl-2-(4-methylphenyl)iminopyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 3411454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).