3-[3-[(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridine-5-carbonyl)-methylamino]phenyl]-4,4-dimethyl-1-(4-methylphenyl)-N-phenyl-2,3-dihydropyridine-5-carboxamide

C40H50N4O2 — CID 134350557

About 3-[3-[(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridine-5-carbonyl)-methylamino]phenyl]-4,4-dimethyl-1-(4-methylphenyl)-N-phenyl-2,3-dihydropyridine-5-carboxamide

3-[3-[(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridine-5-carbonyl)-methylamino]phenyl]-4,4-dimethyl-1-(4-methylphenyl)-N-phenyl-2,3-dihydropyridine-5-carboxamide (PubChem CID 134350557) has the molecular formula C40H50N4O2 and a molecular weight of 618.87 g/mol. Its IUPAC name is 3-[3-[(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridine-5-carbonyl)-methylamino]phenyl]-4,4-dimethyl-1-(4-methylphenyl)-N-phenyl-2,3-dihydropyridine-5-carboxamide.

Molecular Properties

• Compound Name: 3-[3-[(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridine-5-carbonyl)-methylamino]phenyl]-4,4-dimethyl-1-(4-methylphenyl)-N-phenyl-2,3-dihydropyridine-5-carboxamide
• PubChem CID: 134350557
• Molecular Formula: C40H50N4O2
• Molecular Weight: 618.87 g/mol
• Exact Mass: 618.39
• IUPAC Name: 3-[3-[(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridine-5-carbonyl)-methylamino]phenyl]-4,4-dimethyl-1-(4-methylphenyl)-N-phenyl-2,3-dihydropyridine-5-carboxamide
• SMILES: Cc1ccc(N2C=C(C(=O)Nc3ccccc3)C(C)(C)C(c3cccc(N(C)C(=O)C4=CN(C(C)(C)C)CCC4(C)C)c3)C2)cc1
• InChI: InChI=1S/C40H50N4O2/c1-28-18-20-31(21-19-28)43-25-33(40(7,8)34(26-43)36(45)41-30-15-11-10-12-16-30)29-14-13-17-32(24-29)42(9)37(46)35-27-44(38(2,3)4)23-22-39(35,5)6/h10-21,24,26-27,33H,22-23,25H2,1-9H3,(H,41,45)
• InChIKey: YRPWJZQBRSFLJM-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 55.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.87
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridine-5-carbonyl)-methylamino]phenyl]-4,4-dimethyl-1-(4-methylphenyl)-N-phenyl-2,3-dihydropyridine-5-carboxamide?

The IUPAC name of 3-[3-[(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridine-5-carbonyl)-methylamino]phenyl]-4,4-dimethyl-1-(4-methylphenyl)-N-phenyl-2,3-dihydropyridine-5-carboxamide (CID 134350557) is 3-[3-[(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridine-5-carbonyl)-methylamino]phenyl]-4,4-dimethyl-1-(4-methylphenyl)-N-phenyl-2,3-dihydropyridine-5-carboxamide.

What is the SMILES notation for 3-[3-[(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridine-5-carbonyl)-methylamino]phenyl]-4,4-dimethyl-1-(4-methylphenyl)-N-phenyl-2,3-dihydropyridine-5-carboxamide?

The canonical SMILES for 3-[3-[(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridine-5-carbonyl)-methylamino]phenyl]-4,4-dimethyl-1-(4-methylphenyl)-N-phenyl-2,3-dihydropyridine-5-carboxamide is Cc1ccc(N2C=C(C(=O)Nc3ccccc3)C(C)(C)C(c3cccc(N(C)C(=O)C4=CN(C(C)(C)C)CCC4(C)C)c3)C2)cc1.

What is the InChIKey of 3-[3-[(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridine-5-carbonyl)-methylamino]phenyl]-4,4-dimethyl-1-(4-methylphenyl)-N-phenyl-2,3-dihydropyridine-5-carboxamide?

The InChIKey is YRPWJZQBRSFLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N4O2/c1-28-18-20-31(21-19-28)43-25-33(40(7,8)34(26-43)36(45)41-30-15-11-10-12-16-30)29-14-13-17-32(24-29)42(9)37(46)35-27-44(38(2,3)4)23-22-39(35,5)6/h10-21,24,26-27,33H,22-23,25H2,1-9H3,(H,41,45).

What are the key properties of 3-[3-[(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridine-5-carbonyl)-methylamino]phenyl]-4,4-dimethyl-1-(4-methylphenyl)-N-phenyl-2,3-dihydropyridine-5-carboxamide?

3-[3-[(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridine-5-carbonyl)-methylamino]phenyl]-4,4-dimethyl-1-(4-methylphenyl)-N-phenyl-2,3-dihydropyridine-5-carboxamide has a molecular weight of 618.87 g/mol, XLogP of 8.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridine-5-carbonyl)-methylamino]phenyl]-4,4-dimethyl-1-(4-methylphenyl)-N-phenyl-2,3-dihydropyridine-5-carboxamide is sourced from PubChem (CID 134350557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).