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

C37H41N3O6 — CID 66576446

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

5-O-[(3S)-1-(3,3-diphenylpropyl)-3-methylpyrrolidin-3-yl] 3-O-ethyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 66576446) has the molecular formula C37H41N3O6 and a molecular weight of 623.75 g/mol. Its IUPAC name is 5-O-[(3S)-1-(3,3-diphenylpropyl)-3-methylpyrrolidin-3-yl] 3-O-ethyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-[(3S)-1-(3,3-diphenylpropyl)-3-methylpyrrolidin-3-yl] 3-O-ethyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 66576446
• Molecular Formula: C37H41N3O6
• Molecular Weight: 623.75 g/mol
• Exact Mass: 623.30
• IUPAC Name: 5-O-[(3S)-1-(3,3-diphenylpropyl)-3-methylpyrrolidin-3-yl] 3-O-ethyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCOC(=O)C1=C(C)NC(C)=C(C(=O)O[C@@]2(C)CCN(CCC(c3ccccc3)c3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C37H41N3O6/c1-5-45-35(41)32-25(2)38-26(3)33(34(32)29-17-12-18-30(23-29)40(43)44)36(42)46-37(4)20-22-39(24-37)21-19-31(27-13-8-6-9-14-27)28-15-10-7-11-16-28/h6-18,23,31,34,38H,5,19-22,24H2,1-4H3/t34-,37-/m0/s1
• InChIKey: OEKTXYNZSNUVEG-UNVMMQEESA-N
• XLogP: 6.62
• TPSA: 111.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.75
LogP ≤ 5	6.62
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-[(3S)-1-(3,3-diphenylpropyl)-3-methylpyrrolidin-3-yl] 3-O-ethyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-[(3S)-1-(3,3-diphenylpropyl)-3-methylpyrrolidin-3-yl] 3-O-ethyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 66576446) is 5-O-[(3S)-1-(3,3-diphenylpropyl)-3-methylpyrrolidin-3-yl] 3-O-ethyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

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

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

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

The InChIKey is OEKTXYNZSNUVEG-UNVMMQEESA-N. The full InChI is InChI=1S/C37H41N3O6/c1-5-45-35(41)32-25(2)38-26(3)33(34(32)29-17-12-18-30(23-29)40(43)44)36(42)46-37(4)20-22-39(24-37)21-19-31(27-13-8-6-9-14-27)28-15-10-7-11-16-28/h6-18,23,31,34,38H,5,19-22,24H2,1-4H3/t34-,37-/m0/s1.

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

5-O-[(3S)-1-(3,3-diphenylpropyl)-3-methylpyrrolidin-3-yl] 3-O-ethyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 623.75 g/mol, XLogP of 6.62, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[(3S)-1-(3,3-diphenylpropyl)-3-methylpyrrolidin-3-yl] 3-O-ethyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 66576446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).