dimethyl 1-cyclopropyl-4-(4-methoxycarbonylphenyl)-4H-pyridine-3,5-dicarboxylate

C20H21NO6 — CID 616871

IUPACdimethyl 1-cyclopropyl-4-(4-methoxycarbonylphenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(C2CC2)C=C(C(=O)OC)C1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C20H21NO6/c1-25-18(22)13-6-4-12(5-7-13)17-15(19(23)26-2)10-21(14-8-9-14)11-16(17)20(24)27-3/h4-7,10-11,14,17H,8-9H2,1-3H3
InChIKeyJLYXNYAVQUKLPI-UHFFFAOYSA-N
MW371.39 g/mol
LogP2.15
Rot. Bonds5

About dimethyl 1-cyclopropyl-4-(4-methoxycarbonylphenyl)-4H-pyridine-3,5-dicarboxylate

dimethyl 1-cyclopropyl-4-(4-methoxycarbonylphenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 616871) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is dimethyl 1-cyclopropyl-4-(4-methoxycarbonylphenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-cyclopropyl-4-(4-methoxycarbonylphenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID616871
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Namedimethyl 1-cyclopropyl-4-(4-methoxycarbonylphenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(C2CC2)C=C(C(=O)OC)C1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C20H21NO6/c1-25-18(22)13-6-4-12(5-7-13)17-15(19(23)26-2)10-21(14-8-9-14)11-16(17)20(24)27-3/h4-7,10-11,14,17H,8-9H2,1-3H3
InChIKeyJLYXNYAVQUKLPI-UHFFFAOYSA-N
XLogP2.15
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

Dimethyl 4-[4-(methoxycarbonyl)phenyl]-1,4-dihydro-3,5-pyridinedicarboxylate
CID 607320
Diethyl 4-[4-(methoxycarbonyl)phenyl]-1,2,6-trimethyl-1,4-dihydro-3,5-pyridinedicarboxylate
CID 1043709
4-(4-methoxycarbonylphenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylic acid dimethyl ester
CID 1087398
Dimethyl 1,2,6-trimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 743975
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-4-(4-(methoxycarbonyl)phenyl)-2,6-dimethyl-, dimethyl ester
CID 984677
1-cyclopropyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylic acid dimethyl ester
CID 1073796
Diallyl 4-[4-(methoxycarbonyl)phenyl]-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate
CID 2891605
Dimethyl 1-cyclopropyl-4-(3-fluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 616705
3-(2-Methylpiperidin-1-yl)propyl 4-(propan-2-yl)benzoate
CID 45255
Diethyl 1-cyclopropyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 44248701
Methyl 4-(1-(cyclopropanecarbonyl)piperidin-4-yl)benzoate
CID 71801595
Dimethyl 1-cyclopropyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 801052

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-cyclopropyl-4-(4-methoxycarbonylphenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 1-cyclopropyl-4-(4-methoxycarbonylphenyl)-4H-pyridine-3,5-dicarboxylate (CID 616871) is dimethyl 1-cyclopropyl-4-(4-methoxycarbonylphenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-cyclopropyl-4-(4-methoxycarbonylphenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1-cyclopropyl-4-(4-methoxycarbonylphenyl)-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=CN(C2CC2)C=C(C(=O)OC)C1c1ccc(C(=O)OC)cc1.
What is the InChIKey of dimethyl 1-cyclopropyl-4-(4-methoxycarbonylphenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is JLYXNYAVQUKLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6/c1-25-18(22)13-6-4-12(5-7-13)17-15(19(23)26-2)10-21(14-8-9-14)11-16(17)20(24)27-3/h4-7,10-11,14,17H,8-9H2,1-3H3.
What are the key properties of dimethyl 1-cyclopropyl-4-(4-methoxycarbonylphenyl)-4H-pyridine-3,5-dicarboxylate?
dimethyl 1-cyclopropyl-4-(4-methoxycarbonylphenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 371.39 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-cyclopropyl-4-(4-methoxycarbonylphenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 616871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).