ethyl 4-[[5-(hydroxymethyl)-3-[(2-methoxy-5-methylphenyl)carbamoyl]-8-methylpyrano[2,3-c]pyridin-7-ium-2-ylidene]amino]benzoate

C28H28N3O6+ — CID 135505910

IUPACethyl 4-[[5-(hydroxymethyl)-3-[(2-methoxy-5-methylphenyl)carbamoyl]-8-methylpyrano[2,3-c]pyridin-7-ium-2-ylidene]amino]benzoate
SMILESCCOC(=O)c1ccc(/N=c2\oc3c(C)[nH+]cc(CO)c3cc2C(=O)Nc2cc(C)ccc2OC)cc1
InChIInChI=1S/C28H27N3O6/c1-5-36-28(34)18-7-9-20(10-8-18)30-27-22(13-21-19(15-32)14-29-17(3)25(21)37-27)26(33)31-23-12-16(2)6-11-24(23)35-4/h6-14,32H,5,15H2,1-4H3,(H,31,33)/p+1/b30-27-
InChIKeyMYVKBXDNXAWLIO-IKPAITLHSA-O
MW502.55 g/mol
LogP4.03
Rot. Bonds7

About ethyl 4-[[5-(hydroxymethyl)-3-[(2-methoxy-5-methylphenyl)carbamoyl]-8-methylpyrano[2,3-c]pyridin-7-ium-2-ylidene]amino]benzoate

ethyl 4-[[5-(hydroxymethyl)-3-[(2-methoxy-5-methylphenyl)carbamoyl]-8-methylpyrano[2,3-c]pyridin-7-ium-2-ylidene]amino]benzoate (PubChem CID 135505910) has the molecular formula C28H28N3O6+ and a molecular weight of 502.55 g/mol. Its IUPAC name is ethyl 4-[[5-(hydroxymethyl)-3-[(2-methoxy-5-methylphenyl)carbamoyl]-8-methylpyrano[2,3-c]pyridin-7-ium-2-ylidene]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[5-(hydroxymethyl)-3-[(2-methoxy-5-methylphenyl)carbamoyl]-8-methylpyrano[2,3-c]pyridin-7-ium-2-ylidene]amino]benzoate
PubChem CID135505910
Molecular FormulaC28H28N3O6+
Molecular Weight502.55 g/mol
Exact Mass502.20
IUPAC Nameethyl 4-[[5-(hydroxymethyl)-3-[(2-methoxy-5-methylphenyl)carbamoyl]-8-methylpyrano[2,3-c]pyridin-7-ium-2-ylidene]amino]benzoate
SMILESCCOC(=O)c1ccc(/N=c2\oc3c(C)[nH+]cc(CO)c3cc2C(=O)Nc2cc(C)ccc2OC)cc1
InChIInChI=1S/C28H27N3O6/c1-5-36-28(34)18-7-9-20(10-8-18)30-27-22(13-21-19(15-32)14-29-17(3)25(21)37-27)26(33)31-23-12-16(2)6-11-24(23)35-4/h6-14,32H,5,15H2,1-4H3,(H,31,33)/p+1/b30-27-
InChIKeyMYVKBXDNXAWLIO-IKPAITLHSA-O
XLogP4.03
TPSA124.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[5-(hydroxymethyl)-3-[(2-methoxy-5-methylphenyl)carbamoyl]-8-methylpyrano[2,3-c]pyridin-7-ium-2-ylidene]amino]benzoate with MolForge

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Related Compounds

5-(hydroxymethyl)-8-methyl-N-(2-methylphenyl)-2-(3-methylphenyl)iminopyrano[2,3-c]pyridin-7-ium-3-carboxamide
CID 135471717
methyl 4-[[2-(4-ethoxycarbonylphenyl)imino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate
CID 5077861
[3-[(2-methoxy-5-methylphenyl)carbamoyl]-8-methyl-2-(4-methylphenyl)iminopyrano[2,3-c]pyridin-5-yl]methyl acetate
CID 3403043
2-(3-fluorophenyl)imino-5-(hydroxymethyl)-8-methyl-N-(2-methylphenyl)pyrano[2,3-c]pyridin-7-ium-3-carboxamide
CID 135498673
5-(hydroxymethyl)-N-(2-methoxyphenyl)-8-methyl-2-phenyliminopyrano[2,3-c]pyridine-3-carboxamide
CID 3444611
ethyl 4-[[3-[(2,4-dimethylphenyl)carbamoyl]chromen-2-ylidene]amino]benzoate
CID 51367933
N-(2,4-dimethoxyphenyl)-2-(3,4-dimethoxyphenyl)imino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carboxamide
CID 15955916
N-(2,4-dimethoxyphenyl)-5-(hydroxymethyl)-8-methyl-2-(3-methylphenyl)iminopyrano[2,3-c]pyridine-3-carboxamide
CID 24761612
2-(4-carbamoylphenyl)imino-N-(3,5-dimethoxyphenyl)-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carboxamide
CID 15955914
2-(4-ethoxyphenyl)imino-5-(hydroxymethyl)-8-methyl-N-(3-methylphenyl)pyrano[2,3-c]pyridine-3-carboxamide
CID 5057442
ethyl 4-[[8-methoxy-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate
CID 95185035
3-amino-N-(2-ethoxy-5-methylphenyl)-4-methoxybenzamide
CID 91684337

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(hydroxymethyl)-3-[(2-methoxy-5-methylphenyl)carbamoyl]-8-methylpyrano[2,3-c]pyridin-7-ium-2-ylidene]amino]benzoate?
The IUPAC name of ethyl 4-[[5-(hydroxymethyl)-3-[(2-methoxy-5-methylphenyl)carbamoyl]-8-methylpyrano[2,3-c]pyridin-7-ium-2-ylidene]amino]benzoate (CID 135505910) is ethyl 4-[[5-(hydroxymethyl)-3-[(2-methoxy-5-methylphenyl)carbamoyl]-8-methylpyrano[2,3-c]pyridin-7-ium-2-ylidene]amino]benzoate.
What is the SMILES notation for ethyl 4-[[5-(hydroxymethyl)-3-[(2-methoxy-5-methylphenyl)carbamoyl]-8-methylpyrano[2,3-c]pyridin-7-ium-2-ylidene]amino]benzoate?
The canonical SMILES for ethyl 4-[[5-(hydroxymethyl)-3-[(2-methoxy-5-methylphenyl)carbamoyl]-8-methylpyrano[2,3-c]pyridin-7-ium-2-ylidene]amino]benzoate is CCOC(=O)c1ccc(/N=c2\oc3c(C)[nH+]cc(CO)c3cc2C(=O)Nc2cc(C)ccc2OC)cc1.
What is the InChIKey of ethyl 4-[[5-(hydroxymethyl)-3-[(2-methoxy-5-methylphenyl)carbamoyl]-8-methylpyrano[2,3-c]pyridin-7-ium-2-ylidene]amino]benzoate?
The InChIKey is MYVKBXDNXAWLIO-IKPAITLHSA-O. The full InChI is InChI=1S/C28H27N3O6/c1-5-36-28(34)18-7-9-20(10-8-18)30-27-22(13-21-19(15-32)14-29-17(3)25(21)37-27)26(33)31-23-12-16(2)6-11-24(23)35-4/h6-14,32H,5,15H2,1-4H3,(H,31,33)/p+1/b30-27-.
What are the key properties of ethyl 4-[[5-(hydroxymethyl)-3-[(2-methoxy-5-methylphenyl)carbamoyl]-8-methylpyrano[2,3-c]pyridin-7-ium-2-ylidene]amino]benzoate?
ethyl 4-[[5-(hydroxymethyl)-3-[(2-methoxy-5-methylphenyl)carbamoyl]-8-methylpyrano[2,3-c]pyridin-7-ium-2-ylidene]amino]benzoate has a molecular weight of 502.55 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(hydroxymethyl)-3-[(2-methoxy-5-methylphenyl)carbamoyl]-8-methylpyrano[2,3-c]pyridin-7-ium-2-ylidene]amino]benzoate is sourced from PubChem (CID 135505910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).