[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 2,6-dimethyl-4-[6-(3-nitrophenyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylate

C32H29N5O4 — CID 19107313

About [(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 2,6-dimethyl-4-[6-(3-nitrophenyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylate

[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 2,6-dimethyl-4-[6-(3-nitrophenyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylate (PubChem CID 19107313) has the molecular formula C32H29N5O4 and a molecular weight of 547.62 g/mol. Its IUPAC name is [(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 2,6-dimethyl-4-[6-(3-nitrophenyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: [(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 2,6-dimethyl-4-[6-(3-nitrophenyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 19107313
• Molecular Formula: C32H29N5O4
• Molecular Weight: 547.62 g/mol
• Exact Mass: 547.22
• IUPAC Name: [(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 2,6-dimethyl-4-[6-(3-nitrophenyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylate
• SMILES: CC1=CC(c2ccc(-c3cccc([N+](=O)[O-])c3)nc2)C(C(=O)OC/C=C/c2ccc(Cn3ccnc3)cc2)=C(C)N1
• InChI: InChI=1S/C32H29N5O4/c1-22-17-29(27-12-13-30(34-19-27)26-6-3-7-28(18-26)37(39)40)31(23(2)35-22)32(38)41-16-4-5-24-8-10-25(11-9-24)20-36-15-14-33-21-36/h3-15,17-19,21,29,35H,16,20H2,1-2H3/b5-4+
• InChIKey: NNDLFIUZYUHDBL-SNAWJCMRSA-N
• XLogP: 6.02
• TPSA: 112.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.62
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 2,6-dimethyl-4-[6-(3-nitrophenyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylate?

The IUPAC name of [(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 2,6-dimethyl-4-[6-(3-nitrophenyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylate (CID 19107313) is [(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 2,6-dimethyl-4-[6-(3-nitrophenyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylate.

What is the SMILES notation for [(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 2,6-dimethyl-4-[6-(3-nitrophenyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylate?

The canonical SMILES for [(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 2,6-dimethyl-4-[6-(3-nitrophenyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylate is CC1=CC(c2ccc(-c3cccc([N+](=O)[O-])c3)nc2)C(C(=O)OC/C=C/c2ccc(Cn3ccnc3)cc2)=C(C)N1.

What is the InChIKey of [(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 2,6-dimethyl-4-[6-(3-nitrophenyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylate?

The InChIKey is NNDLFIUZYUHDBL-SNAWJCMRSA-N. The full InChI is InChI=1S/C32H29N5O4/c1-22-17-29(27-12-13-30(34-19-27)26-6-3-7-28(18-26)37(39)40)31(23(2)35-22)32(38)41-16-4-5-24-8-10-25(11-9-24)20-36-15-14-33-21-36/h3-15,17-19,21,29,35H,16,20H2,1-2H3/b5-4+.

What are the key properties of [(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 2,6-dimethyl-4-[6-(3-nitrophenyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylate?

[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 2,6-dimethyl-4-[6-(3-nitrophenyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylate has a molecular weight of 547.62 g/mol, XLogP of 6.02, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 2,6-dimethyl-4-[6-(3-nitrophenyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 19107313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).