[(E)-3-phenylprop-2-enyl] 4-(3-chlorophenyl)-2,6-dimethyl-5-(3-morpholin-4-ylpropylcarbamoyl)-1,4-dihydropyridine-3-carboxylate

C31H36ClN3O4 — CID 22949177

About [(E)-3-phenylprop-2-enyl] 4-(3-chlorophenyl)-2,6-dimethyl-5-(3-morpholin-4-ylpropylcarbamoyl)-1,4-dihydropyridine-3-carboxylate

[(E)-3-phenylprop-2-enyl] 4-(3-chlorophenyl)-2,6-dimethyl-5-(3-morpholin-4-ylpropylcarbamoyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 22949177) has the molecular formula C31H36ClN3O4 and a molecular weight of 550.10 g/mol. Its IUPAC name is [(E)-3-phenylprop-2-enyl] 4-(3-chlorophenyl)-2,6-dimethyl-5-(3-morpholin-4-ylpropylcarbamoyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: [(E)-3-phenylprop-2-enyl] 4-(3-chlorophenyl)-2,6-dimethyl-5-(3-morpholin-4-ylpropylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 22949177
• Molecular Formula: C31H36ClN3O4
• Molecular Weight: 550.10 g/mol
• Exact Mass: 549.24
• IUPAC Name: [(E)-3-phenylprop-2-enyl] 4-(3-chlorophenyl)-2,6-dimethyl-5-(3-morpholin-4-ylpropylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
• SMILES: CC1=C(C(=O)NCCCN2CCOCC2)C(c2cccc(Cl)c2)C(C(=O)OC/C=C/c2ccccc2)=C(C)N1
• InChI: InChI=1S/C31H36ClN3O4/c1-22-27(30(36)33-14-8-15-35-16-19-38-20-17-35)29(25-12-6-13-26(32)21-25)28(23(2)34-22)31(37)39-18-7-11-24-9-4-3-5-10-24/h3-7,9-13,21,29,34H,8,14-20H2,1-2H3,(H,33,36)/b11-7+
• InChIKey: NGHOVZQGHAGDNN-YRNVUSSQSA-N
• XLogP: 4.67
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.10
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-3-phenylprop-2-enyl] 4-(3-chlorophenyl)-2,6-dimethyl-5-(3-morpholin-4-ylpropylcarbamoyl)-1,4-dihydropyridine-3-carboxylate?

The IUPAC name of [(E)-3-phenylprop-2-enyl] 4-(3-chlorophenyl)-2,6-dimethyl-5-(3-morpholin-4-ylpropylcarbamoyl)-1,4-dihydropyridine-3-carboxylate (CID 22949177) is [(E)-3-phenylprop-2-enyl] 4-(3-chlorophenyl)-2,6-dimethyl-5-(3-morpholin-4-ylpropylcarbamoyl)-1,4-dihydropyridine-3-carboxylate.

What is the SMILES notation for [(E)-3-phenylprop-2-enyl] 4-(3-chlorophenyl)-2,6-dimethyl-5-(3-morpholin-4-ylpropylcarbamoyl)-1,4-dihydropyridine-3-carboxylate?

The canonical SMILES for [(E)-3-phenylprop-2-enyl] 4-(3-chlorophenyl)-2,6-dimethyl-5-(3-morpholin-4-ylpropylcarbamoyl)-1,4-dihydropyridine-3-carboxylate is CC1=C(C(=O)NCCCN2CCOCC2)C(c2cccc(Cl)c2)C(C(=O)OC/C=C/c2ccccc2)=C(C)N1.

What is the InChIKey of [(E)-3-phenylprop-2-enyl] 4-(3-chlorophenyl)-2,6-dimethyl-5-(3-morpholin-4-ylpropylcarbamoyl)-1,4-dihydropyridine-3-carboxylate?

The InChIKey is NGHOVZQGHAGDNN-YRNVUSSQSA-N. The full InChI is InChI=1S/C31H36ClN3O4/c1-22-27(30(36)33-14-8-15-35-16-19-38-20-17-35)29(25-12-6-13-26(32)21-25)28(23(2)34-22)31(37)39-18-7-11-24-9-4-3-5-10-24/h3-7,9-13,21,29,34H,8,14-20H2,1-2H3,(H,33,36)/b11-7+.

What are the key properties of [(E)-3-phenylprop-2-enyl] 4-(3-chlorophenyl)-2,6-dimethyl-5-(3-morpholin-4-ylpropylcarbamoyl)-1,4-dihydropyridine-3-carboxylate?

[(E)-3-phenylprop-2-enyl] 4-(3-chlorophenyl)-2,6-dimethyl-5-(3-morpholin-4-ylpropylcarbamoyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 550.10 g/mol, XLogP of 4.67, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-3-phenylprop-2-enyl] 4-(3-chlorophenyl)-2,6-dimethyl-5-(3-morpholin-4-ylpropylcarbamoyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 22949177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).