dimethyl 4-[3-[[(Z)-2-acetyl-3-hydroxybut-2-enylidene]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C23H26N2O6 — CID 135415148

IUPACdimethyl 4-[3-[[(Z)-2-acetyl-3-hydroxybut-2-enylidene]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(/N=C/C(C(C)=O)=C(\C)O)c1
InChIInChI=1S/C23H26N2O6/c1-12-19(22(28)30-5)21(20(13(2)25-12)23(29)31-6)16-8-7-9-17(10-16)24-11-18(14(3)26)15(4)27/h7-11,21,25-26H,1-6H3/b18-14-,24-11+
InChIKeyGSLPWABPXZSLMU-PSSUUKRPSA-N
MW426.47 g/mol
LogP3.39
Rot. Bonds6

About dimethyl 4-[3-[[(Z)-2-acetyl-3-hydroxybut-2-enylidene]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 4-[3-[[(Z)-2-acetyl-3-hydroxybut-2-enylidene]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 135415148) has the molecular formula C23H26N2O6 and a molecular weight of 426.47 g/mol. Its IUPAC name is dimethyl 4-[3-[[(Z)-2-acetyl-3-hydroxybut-2-enylidene]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[3-[[(Z)-2-acetyl-3-hydroxybut-2-enylidene]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID135415148
Molecular FormulaC23H26N2O6
Molecular Weight426.47 g/mol
Exact Mass426.18
IUPAC Namedimethyl 4-[3-[[(Z)-2-acetyl-3-hydroxybut-2-enylidene]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(/N=C/C(C(C)=O)=C(\C)O)c1
InChIInChI=1S/C23H26N2O6/c1-12-19(22(28)30-5)21(20(13(2)25-12)23(29)31-6)16-8-7-9-17(10-16)24-11-18(14(3)26)15(4)27/h7-11,21,25-26H,1-6H3/b18-14-,24-11+
InChIKeyGSLPWABPXZSLMU-PSSUUKRPSA-N
XLogP3.39
TPSA114.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl 4-[3-[[(E)-3-hydroxy-2-(2-methoxyethoxycarbonyl)but-2-enylidene]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 135541245
dimethyl 4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 11645365
dimethyl 2,6-dimethyl-4-(3-trimethylsilylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 15040763
4-(3-fluorophenyl)-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 11722627
(4R)-5-methoxycarbonyl-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylic acid
CID 15004146
[3-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]boronic acid
CID 56839786
5-O-ethyl 3-O-methyl (4S)-4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 86306634
5-O-ethyl 3-O-methyl 4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 15270288
dimethyl 4-[3-(dimethylcarbamoyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 174645212
5-O-(2-methoxyethyl) 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21364275
3-O-methyl 5-O-prop-2-enyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10520258
dimethyl 4-[3-[bis(trifluoromethyl)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 15209637

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[3-[[(Z)-2-acetyl-3-hydroxybut-2-enylidene]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-[3-[[(Z)-2-acetyl-3-hydroxybut-2-enylidene]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 135415148) is dimethyl 4-[3-[[(Z)-2-acetyl-3-hydroxybut-2-enylidene]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-[3-[[(Z)-2-acetyl-3-hydroxybut-2-enylidene]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-[3-[[(Z)-2-acetyl-3-hydroxybut-2-enylidene]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(/N=C/C(C(C)=O)=C(\C)O)c1.
What is the InChIKey of dimethyl 4-[3-[[(Z)-2-acetyl-3-hydroxybut-2-enylidene]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is GSLPWABPXZSLMU-PSSUUKRPSA-N. The full InChI is InChI=1S/C23H26N2O6/c1-12-19(22(28)30-5)21(20(13(2)25-12)23(29)31-6)16-8-7-9-17(10-16)24-11-18(14(3)26)15(4)27/h7-11,21,25-26H,1-6H3/b18-14-,24-11+.
What are the key properties of dimethyl 4-[3-[[(Z)-2-acetyl-3-hydroxybut-2-enylidene]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-[3-[[(Z)-2-acetyl-3-hydroxybut-2-enylidene]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 426.47 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[3-[[(Z)-2-acetyl-3-hydroxybut-2-enylidene]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 135415148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).