methyl 3-cyano-4-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylcarbamoylamino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate

C31H38N6O4 — CID 91931884

About methyl 3-cyano-4-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylcarbamoylamino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate

methyl 3-cyano-4-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylcarbamoylamino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate (PubChem CID 91931884) has the molecular formula C31H38N6O4 and a molecular weight of 558.68 g/mol. Its IUPAC name is methyl 3-cyano-4-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylcarbamoylamino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 3-cyano-4-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylcarbamoylamino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate
• PubChem CID: 91931884
• Molecular Formula: C31H38N6O4
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.30
• IUPAC Name: methyl 3-cyano-4-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylcarbamoylamino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate
• SMILES: COC(=O)C1=C(C)N=C(C)C(C#N)C1c1cccc(NC(=O)NCCCN2CCN(c3ccccc3OC)CC2)c1
• InChI: InChI=1S/C31H38N6O4/c1-21-25(20-32)29(28(22(2)34-21)30(38)41-4)23-9-7-10-24(19-23)35-31(39)33-13-8-14-36-15-17-37(18-16-36)26-11-5-6-12-27(26)40-3/h5-7,9-12,19,25,29H,8,13-18H2,1-4H3,(H2,33,35,39)
• InChIKey: PKNPKVYUZQVMMY-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 119.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-4-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylcarbamoylamino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate?

The IUPAC name of methyl 3-cyano-4-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylcarbamoylamino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate (CID 91931884) is methyl 3-cyano-4-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylcarbamoylamino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate.

What is the SMILES notation for methyl 3-cyano-4-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylcarbamoylamino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate?

The canonical SMILES for methyl 3-cyano-4-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylcarbamoylamino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate is COC(=O)C1=C(C)N=C(C)C(C#N)C1c1cccc(NC(=O)NCCCN2CCN(c3ccccc3OC)CC2)c1.

What is the InChIKey of methyl 3-cyano-4-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylcarbamoylamino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate?

The InChIKey is PKNPKVYUZQVMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O4/c1-21-25(20-32)29(28(22(2)34-21)30(38)41-4)23-9-7-10-24(19-23)35-31(39)33-13-8-14-36-15-17-37(18-16-36)26-11-5-6-12-27(26)40-3/h5-7,9-12,19,25,29H,8,13-18H2,1-4H3,(H2,33,35,39).

What are the key properties of methyl 3-cyano-4-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylcarbamoylamino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate?

methyl 3-cyano-4-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylcarbamoylamino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate has a molecular weight of 558.68 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-cyano-4-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylcarbamoylamino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 91931884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).