3-O-methyl 5-O-[3-methyl-1-(3-phenylpropyl)pyrrolidin-3-yl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C30H35N3O6 — CID 77146911

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

3-O-methyl 5-O-[3-methyl-1-(3-phenylpropyl)pyrrolidin-3-yl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 77146911) has the molecular formula C30H35N3O6 and a molecular weight of 533.63 g/mol. Its IUPAC name is 3-O-methyl 5-O-[3-methyl-1-(3-phenylpropyl)pyrrolidin-3-yl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-methyl 5-O-[3-methyl-1-(3-phenylpropyl)pyrrolidin-3-yl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 77146911
• Molecular Formula: C30H35N3O6
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.25
• IUPAC Name: 3-O-methyl 5-O-[3-methyl-1-(3-phenylpropyl)pyrrolidin-3-yl] 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(CCCc3ccccc3)C2)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C30H35N3O6/c1-20-25(28(34)38-4)27(23-13-8-14-24(18-23)33(36)37)26(21(2)31-20)29(35)39-30(3)15-17-32(19-30)16-9-12-22-10-6-5-7-11-22/h5-8,10-11,13-14,18,27,31H,9,12,15-17,19H2,1-4H3
• InChIKey: OXUOMQOKQSYPQU-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 111.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	4.64
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 3-O-methyl 5-O-[3-methyl-1-(3-phenylpropyl)pyrrolidin-3-yl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 3-O-methyl 5-O-[3-methyl-1-(3-phenylpropyl)pyrrolidin-3-yl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 77146911) is 3-O-methyl 5-O-[3-methyl-1-(3-phenylpropyl)pyrrolidin-3-yl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

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

The canonical SMILES for 3-O-methyl 5-O-[3-methyl-1-(3-phenylpropyl)pyrrolidin-3-yl] 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(CCCc3ccccc3)C2)C1c1cccc([N+](=O)[O-])c1.

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

The InChIKey is OXUOMQOKQSYPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O6/c1-20-25(28(34)38-4)27(23-13-8-14-24(18-23)33(36)37)26(21(2)31-20)29(35)39-30(3)15-17-32(19-30)16-9-12-22-10-6-5-7-11-22/h5-8,10-11,13-14,18,27,31H,9,12,15-17,19H2,1-4H3.

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

3-O-methyl 5-O-[3-methyl-1-(3-phenylpropyl)pyrrolidin-3-yl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 533.63 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-methyl 5-O-[3-methyl-1-(3-phenylpropyl)pyrrolidin-3-yl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 77146911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).