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

C28H29N3O4S — CID 54077288

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

5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 2,6-dimethyl-4-(3-methylthiophen-2-yl)-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54077288) has the molecular formula C28H29N3O4S and a molecular weight of 503.62 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-methylthiophen-2-yl)-3,4-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-(3-methylthiophen-2-yl)-3,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 54077288
• Molecular Formula: C28H29N3O4S
• Molecular Weight: 503.62 g/mol
• Exact Mass: 503.19
• IUPAC Name: 5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 2,6-dimethyl-4-(3-methylthiophen-2-yl)-3,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1C(C)=NC(C)=C(C(=O)OCC=Cc2ccc(Cn3ccnc3)cc2)C1c1sccc1C
• InChI: InChI=1S/C28H29N3O4S/c1-18-11-15-36-26(18)25-23(27(32)34-4)19(2)30-20(3)24(25)28(33)35-14-5-6-21-7-9-22(10-8-21)16-31-13-12-29-17-31/h5-13,15,17,23,25H,14,16H2,1-4H3
• InChIKey: MKPLGWSEYQSSEB-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 82.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.62
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
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-(3-methylthiophen-2-yl)-3,4-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-methylthiophen-2-yl)-3,4-dihydropyridine-3,5-dicarboxylate (CID 54077288) is 5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 2,6-dimethyl-4-(3-methylthiophen-2-yl)-3,4-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-methylthiophen-2-yl)-3,4-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-methylthiophen-2-yl)-3,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1C(C)=NC(C)=C(C(=O)OCC=Cc2ccc(Cn3ccnc3)cc2)C1c1sccc1C.

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

The InChIKey is MKPLGWSEYQSSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4S/c1-18-11-15-36-26(18)25-23(27(32)34-4)19(2)30-20(3)24(25)28(33)35-14-5-6-21-7-9-22(10-8-21)16-31-13-12-29-17-31/h5-13,15,17,23,25H,14,16H2,1-4H3.

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-methylthiophen-2-yl)-3,4-dihydropyridine-3,5-dicarboxylate?

5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 2,6-dimethyl-4-(3-methylthiophen-2-yl)-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 503.62 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 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-(3-methylthiophen-2-yl)-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54077288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).