dimethyl 4-(2-cyanophenyl)-6-formyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate

C18H16N2O5 — CID 57037509

IUPACdimethyl 4-(2-cyanophenyl)-6-formyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C=O)N=C(C)C(C(=O)OC)C1c1ccccc1C#N
InChIInChI=1S/C18H16N2O5/c1-10-14(17(22)24-2)15(12-7-5-4-6-11(12)8-19)16(18(23)25-3)13(9-21)20-10/h4-7,9,14-15H,1-3H3
InChIKeyNXBCKZGQYMSYCZ-UHFFFAOYSA-N
MW340.34 g/mol
LogP1.53
Rot. Bonds4

About dimethyl 4-(2-cyanophenyl)-6-formyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate

dimethyl 4-(2-cyanophenyl)-6-formyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 57037509) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is dimethyl 4-(2-cyanophenyl)-6-formyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(2-cyanophenyl)-6-formyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID57037509
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Namedimethyl 4-(2-cyanophenyl)-6-formyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C=O)N=C(C)C(C(=O)OC)C1c1ccccc1C#N
InChIInChI=1S/C18H16N2O5/c1-10-14(17(22)24-2)15(12-7-5-4-6-11(12)8-19)16(18(23)25-3)13(9-21)20-10/h4-7,9,14-15H,1-3H3
InChIKeyNXBCKZGQYMSYCZ-UHFFFAOYSA-N
XLogP1.53
TPSA105.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-O-methyl 3-O-(113C)methyl 2-methyl-6-(113C)methyl-4-(2-nitrophenyl)-(2,3,4,5,6-13C5)3,4-dihydropyridine-3,5-dicarboxylate
CID 123354601
ethyl 5-(2-cyanophenyl)-3,6-dimethyl-4,5-dihydropyridazine-4-carboxylate
CID 57267274
4-(3,4-dimethoxyphenyl)-6-formyl-5-methoxycarbonyl-2-methyl-3,4-dihydropyridine-3-carboxylic acid
CID 57075019
dimethyl (4S)-4-(furan-2-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 6921053
dimethyl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54128603
dimethyl 4-[2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54139635
3-O-methyl 5-O-(3-phenylprop-2-enyl) 4-(2-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67937132
dimethyl (4R)-4-(2,4-dimethoxy-5-methoxycarbonylphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 7201470
dimethyl (4R)-4-(4-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 6925959
diethyl 2-amino-4-(2-cyanophenyl)-3,6-dimethyl-4H-pyridine-3,5-dicarboxylate
CID 54341007
dimethyl 4-(4-bromo-1,3-benzodioxol-5-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54352993
3-O-ethyl 5-O-methyl 6-(methoxymethyl)-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 91937132

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(2-cyanophenyl)-6-formyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(2-cyanophenyl)-6-formyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate (CID 57037509) is dimethyl 4-(2-cyanophenyl)-6-formyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(2-cyanophenyl)-6-formyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(2-cyanophenyl)-6-formyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C=O)N=C(C)C(C(=O)OC)C1c1ccccc1C#N.
What is the InChIKey of dimethyl 4-(2-cyanophenyl)-6-formyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is NXBCKZGQYMSYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5/c1-10-14(17(22)24-2)15(12-7-5-4-6-11(12)8-19)16(18(23)25-3)13(9-21)20-10/h4-7,9,14-15H,1-3H3.
What are the key properties of dimethyl 4-(2-cyanophenyl)-6-formyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-(2-cyanophenyl)-6-formyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 340.34 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(2-cyanophenyl)-6-formyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 57037509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).