3-O-methyl 5-O-(2-methylpropyl) 4-(2-methoxycarbonylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C22H27NO6 — CID 59888471

IUPAC3-O-methyl 5-O-(2-methylpropyl) 4-(2-methoxycarbonylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1C(=O)OC
InChIInChI=1S/C22H27NO6/c1-12(2)11-29-22(26)18-14(4)23-13(3)17(21(25)28-6)19(18)15-9-7-8-10-16(15)20(24)27-5/h7-10,12,19,23H,11H2,1-6H3
InChIKeyBKZZOXQMQHDUOD-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.08
Rot. Bonds6

About 3-O-methyl 5-O-(2-methylpropyl) 4-(2-methoxycarbonylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

3-O-methyl 5-O-(2-methylpropyl) 4-(2-methoxycarbonylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 59888471) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is 3-O-methyl 5-O-(2-methylpropyl) 4-(2-methoxycarbonylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 5-O-(2-methylpropyl) 4-(2-methoxycarbonylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID59888471
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Name3-O-methyl 5-O-(2-methylpropyl) 4-(2-methoxycarbonylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1C(=O)OC
InChIInChI=1S/C22H27NO6/c1-12(2)11-29-22(26)18-14(4)23-13(3)17(21(25)28-6)19(18)15-9-7-8-10-16(15)20(24)27-5/h7-10,12,19,23H,11H2,1-6H3
InChIKeyBKZZOXQMQHDUOD-UHFFFAOYSA-N
XLogP3.08
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-O-methyl 5-O-(2-methylpropyl) 4-(2-methoxycarbonylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 5-O-(2-methylpropyl) 4-(2-methoxycarbonylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-methyl 5-O-(2-methylpropyl) 4-(2-methoxycarbonylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 59888471) is 3-O-methyl 5-O-(2-methylpropyl) 4-(2-methoxycarbonylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-methyl 5-O-(2-methylpropyl) 4-(2-methoxycarbonylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-methyl 5-O-(2-methylpropyl) 4-(2-methoxycarbonylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1C(=O)OC.
What is the InChIKey of 3-O-methyl 5-O-(2-methylpropyl) 4-(2-methoxycarbonylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is BKZZOXQMQHDUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6/c1-12(2)11-29-22(26)18-14(4)23-13(3)17(21(25)28-6)19(18)15-9-7-8-10-16(15)20(24)27-5/h7-10,12,19,23H,11H2,1-6H3.
What are the key properties of 3-O-methyl 5-O-(2-methylpropyl) 4-(2-methoxycarbonylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-methyl 5-O-(2-methylpropyl) 4-(2-methoxycarbonylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 401.46 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-methyl 5-O-(2-methylpropyl) 4-(2-methoxycarbonylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 59888471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).