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

C27H27N5O4 — CID 67842691

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

5-O-[3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 2,6-dimethyl-4-pyridazin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 67842691) has the molecular formula C27H27N5O4 and a molecular weight of 485.54 g/mol. Its IUPAC name is 5-O-[3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 2,6-dimethyl-4-pyridazin-3-yl-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 2,6-dimethyl-4-pyridazin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 67842691
• Molecular Formula: C27H27N5O4
• Molecular Weight: 485.54 g/mol
• Exact Mass: 485.21
• IUPAC Name: 5-O-[3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 2,6-dimethyl-4-pyridazin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)OCC=Cc2ccc(Cc3ncc[nH]3)cc2)C1c1cccnn1
• InChI: InChI=1S/C27H27N5O4/c1-17-23(26(33)35-3)25(21-7-4-12-30-32-21)24(18(2)31-17)27(34)36-15-5-6-19-8-10-20(11-9-19)16-22-28-13-14-29-22/h4-14,25,31H,15-16H2,1-3H3,(H,28,29)
• InChIKey: AFAPBQJSDPFHHZ-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 119.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.54
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-O-[3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 2,6-dimethyl-4-pyridazin-3-yl-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 2,6-dimethyl-4-pyridazin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate (CID 67842691) is 5-O-[3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 2,6-dimethyl-4-pyridazin-3-yl-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 2,6-dimethyl-4-pyridazin-3-yl-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 2,6-dimethyl-4-pyridazin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OCC=Cc2ccc(Cc3ncc[nH]3)cc2)C1c1cccnn1.

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

The InChIKey is AFAPBQJSDPFHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O4/c1-17-23(26(33)35-3)25(21-7-4-12-30-32-21)24(18(2)31-17)27(34)36-15-5-6-19-8-10-20(11-9-19)16-22-28-13-14-29-22/h4-14,25,31H,15-16H2,1-3H3,(H,28,29).

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

5-O-[3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 2,6-dimethyl-4-pyridazin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 485.54 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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 2,6-dimethyl-4-pyridazin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 67842691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).