5-O-[2-[4,4-diphenylbutan-2-yl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C35H39N3O6 — CID 10556041

About 5-O-[2-[4,4-diphenylbutan-2-yl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

5-O-[2-[4,4-diphenylbutan-2-yl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10556041) has the molecular formula C35H39N3O6 and a molecular weight of 597.71 g/mol. Its IUPAC name is 5-O-[2-[4,4-diphenylbutan-2-yl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-[2-[4,4-diphenylbutan-2-yl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 10556041
• Molecular Formula: C35H39N3O6
• Molecular Weight: 597.71 g/mol
• Exact Mass: 597.28
• IUPAC Name: 5-O-[2-[4,4-diphenylbutan-2-yl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)C(C)CC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C35H39N3O6/c1-23(21-30(26-13-8-6-9-14-26)27-15-10-7-11-16-27)37(4)19-20-44-35(40)32-25(3)36-24(2)31(34(39)43-5)33(32)28-17-12-18-29(22-28)38(41)42/h6-18,22-23,30,33,36H,19-21H2,1-5H3
• InChIKey: HHXNWMKFDPIXDH-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 111.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.71
LogP ≤ 5	6.09
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 5-O-[2-[4,4-diphenylbutan-2-yl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-[2-[4,4-diphenylbutan-2-yl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 10556041) is 5-O-[2-[4,4-diphenylbutan-2-yl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 5-O-[2-[4,4-diphenylbutan-2-yl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 5-O-[2-[4,4-diphenylbutan-2-yl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)C(C)CC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 5-O-[2-[4,4-diphenylbutan-2-yl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is HHXNWMKFDPIXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N3O6/c1-23(21-30(26-13-8-6-9-14-26)27-15-10-7-11-16-27)37(4)19-20-44-35(40)32-25(3)36-24(2)31(34(39)43-5)33(32)28-17-12-18-29(22-28)38(41)42/h6-18,22-23,30,33,36H,19-21H2,1-5H3.

What are the key properties of 5-O-[2-[4,4-diphenylbutan-2-yl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

5-O-[2-[4,4-diphenylbutan-2-yl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 597.71 g/mol, XLogP of 6.09, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[2-[4,4-diphenylbutan-2-yl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10556041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).