5-O-[1-(3,3-diphenylpropyl)-3-methylpyrrolidin-3-yl] 3-O-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C36H39N3O6 — CID 66575979

About 5-O-[1-(3,3-diphenylpropyl)-3-methylpyrrolidin-3-yl] 3-O-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

5-O-[1-(3,3-diphenylpropyl)-3-methylpyrrolidin-3-yl] 3-O-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 66575979) has the molecular formula C36H39N3O6 and a molecular weight of 609.72 g/mol. Its IUPAC name is 5-O-[1-(3,3-diphenylpropyl)-3-methylpyrrolidin-3-yl] 3-O-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-[1-(3,3-diphenylpropyl)-3-methylpyrrolidin-3-yl] 3-O-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 66575979
• Molecular Formula: C36H39N3O6
• Molecular Weight: 609.72 g/mol
• Exact Mass: 609.28
• IUPAC Name: 5-O-[1-(3,3-diphenylpropyl)-3-methylpyrrolidin-3-yl] 3-O-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)OC2(C)CCN(CCC(c3ccccc3)c3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C36H39N3O6/c1-24-31(34(40)44-4)33(28-16-11-17-29(22-28)39(42)43)32(25(2)37-24)35(41)45-36(3)19-21-38(23-36)20-18-30(26-12-7-5-8-13-26)27-14-9-6-10-15-27/h5-17,22,30,33,37H,18-21,23H2,1-4H3/t33-,36?/m1/s1
• InChIKey: QVZRJEWWCPRJRQ-GHJZRCEGSA-N
• XLogP: 6.23
• TPSA: 111.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.72
LogP ≤ 5	6.23
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-[1-(3,3-diphenylpropyl)-3-methylpyrrolidin-3-yl] 3-O-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-[1-(3,3-diphenylpropyl)-3-methylpyrrolidin-3-yl] 3-O-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 66575979) is 5-O-[1-(3,3-diphenylpropyl)-3-methylpyrrolidin-3-yl] 3-O-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

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

The canonical SMILES for 5-O-[1-(3,3-diphenylpropyl)-3-methylpyrrolidin-3-yl] 3-O-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC2(C)CCN(CCC(c3ccccc3)c3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1.

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

The InChIKey is QVZRJEWWCPRJRQ-GHJZRCEGSA-N. The full InChI is InChI=1S/C36H39N3O6/c1-24-31(34(40)44-4)33(28-16-11-17-29(22-28)39(42)43)32(25(2)37-24)35(41)45-36(3)19-21-38(23-36)20-18-30(26-12-7-5-8-13-26)27-14-9-6-10-15-27/h5-17,22,30,33,37H,18-21,23H2,1-4H3/t33-,36?/m1/s1.

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

5-O-[1-(3,3-diphenylpropyl)-3-methylpyrrolidin-3-yl] 3-O-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 609.72 g/mol, XLogP of 6.23, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[1-(3,3-diphenylpropyl)-3-methylpyrrolidin-3-yl] 3-O-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 66575979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).