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

C27H27N3O5 — CID 67842773

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

5-O-[3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(furan-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 67842773) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is 5-O-[3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(furan-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-[3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(furan-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 67842773
• Molecular Formula: C27H27N3O5
• Molecular Weight: 473.53 g/mol
• Exact Mass: 473.20
• IUPAC Name: 5-O-[3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(furan-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)OCC=Cc2ccc(Cc3ncc[nH]3)cc2)C1c1ccoc1
• InChI: InChI=1S/C27H27N3O5/c1-17-23(26(31)33-3)25(21-10-14-34-16-21)24(18(2)30-17)27(32)35-13-4-5-19-6-8-20(9-7-19)15-22-28-11-12-29-22/h4-12,14,16,25,30H,13,15H2,1-3H3,(H,28,29)
• InChIKey: TUVWNGDLBAQOMR-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 106.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.53
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-O-[3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(furan-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 67842773) is 5-O-[3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(furan-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 5-O-[3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(furan-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 5-O-[3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(furan-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OCC=Cc2ccc(Cc3ncc[nH]3)cc2)C1c1ccoc1.

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

The InChIKey is TUVWNGDLBAQOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5/c1-17-23(26(31)33-3)25(21-10-14-34-16-21)24(18(2)30-17)27(32)35-13-4-5-19-6-8-20(9-7-19)15-22-28-11-12-29-22/h4-12,14,16,25,30H,13,15H2,1-3H3,(H,28,29).

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

5-O-[3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(furan-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 473.53 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(furan-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 67842773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).