5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 2,6-dimethyl-4-(3-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C30H31N3O4 — CID 67842697

IUPAC5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 2,6-dimethyl-4-(3-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=Cc2ccc(Cn3ccnc3)cc2)C1c1cccc(C)c1
InChIInChI=1S/C30H31N3O4/c1-20-7-5-9-25(17-20)28-26(29(34)36-4)21(2)32-22(3)27(28)30(35)37-16-6-8-23-10-12-24(13-11-23)18-33-15-14-31-19-33/h5-15,17,19,28,32H,16,18H2,1-4H3
InChIKeyRVHHORUAYPCUEC-UHFFFAOYSA-N
MW497.60 g/mol
LogP4.90
Rot. Bonds8

About 5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 2,6-dimethyl-4-(3-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate

5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 2,6-dimethyl-4-(3-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 67842697) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is 5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 2,6-dimethyl-4-(3-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 2,6-dimethyl-4-(3-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID67842697
Molecular FormulaC30H31N3O4
Molecular Weight497.60 g/mol
Exact Mass497.23
IUPAC Name5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 2,6-dimethyl-4-(3-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=Cc2ccc(Cn3ccnc3)cc2)C1c1cccc(C)c1
InChIInChI=1S/C30H31N3O4/c1-20-7-5-9-25(17-20)28-26(29(34)36-4)21(2)32-22(3)27(28)30(35)37-16-6-8-23-10-12-24(13-11-23)18-33-15-14-31-19-33/h5-15,17,19,28,32H,16,18H2,1-4H3
InChIKeyRVHHORUAYPCUEC-UHFFFAOYSA-N
XLogP4.90
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 2,6-dimethyl-4-(3-methylphenyl)-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 5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 2,6-dimethyl-4-(3-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 2,6-dimethyl-4-(3-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 67842697) is 5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 2,6-dimethyl-4-(3-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 2,6-dimethyl-4-(3-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 2,6-dimethyl-4-(3-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OCC=Cc2ccc(Cn3ccnc3)cc2)C1c1cccc(C)c1.
What is the InChIKey of 5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 2,6-dimethyl-4-(3-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is RVHHORUAYPCUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O4/c1-20-7-5-9-25(17-20)28-26(29(34)36-4)21(2)32-22(3)27(28)30(35)37-16-6-8-23-10-12-24(13-11-23)18-33-15-14-31-19-33/h5-15,17,19,28,32H,16,18H2,1-4H3.
What are the key properties of 5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 2,6-dimethyl-4-(3-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 2,6-dimethyl-4-(3-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 497.60 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 2,6-dimethyl-4-(3-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 67842697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).