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

C29H30N4O4 — CID 67842696

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

5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 2,6-dimethyl-4-(2-methyl-3-pyridinyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 67842696) has the molecular formula C29H30N4O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is 5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 2,6-dimethyl-4-(2-methyl-3-pyridinyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 2,6-dimethyl-4-(2-methyl-3-pyridinyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 67842696
• Molecular Formula: C29H30N4O4
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.23
• IUPAC Name: 5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 2,6-dimethyl-4-(2-methyl-3-pyridinyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)OCC=Cc2ccc(Cn3ccnc3)cc2)C1c1cccnc1C
• InChI: InChI=1S/C29H30N4O4/c1-19-24(8-5-13-31-19)27-25(28(34)36-4)20(2)32-21(3)26(27)29(35)37-16-6-7-22-9-11-23(12-10-22)17-33-15-14-30-18-33/h5-15,18,27,32H,16-17H2,1-4H3
• InChIKey: PPHWPGQDTNJSIF-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(2-methyl-3-pyridinyl)-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-(2-methyl-3-pyridinyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 67842696) is 5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 2,6-dimethyl-4-(2-methyl-3-pyridinyl)-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-(2-methyl-3-pyridinyl)-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-(2-methyl-3-pyridinyl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OCC=Cc2ccc(Cn3ccnc3)cc2)C1c1cccnc1C.

What is the InChIKey of 5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 2,6-dimethyl-4-(2-methyl-3-pyridinyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is PPHWPGQDTNJSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4/c1-19-24(8-5-13-31-19)27-25(28(34)36-4)20(2)32-21(3)26(27)29(35)37-16-6-7-22-9-11-23(12-10-22)17-33-15-14-30-18-33/h5-15,18,27,32H,16-17H2,1-4H3.

What are the key properties of 5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 2,6-dimethyl-4-(2-methyl-3-pyridinyl)-1,4-dihydropyridine-3,5-dicarboxylate?

5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 2,6-dimethyl-4-(2-methyl-3-pyridinyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 498.58 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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-(2-methyl-3-pyridinyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 67842696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).