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

C29H33N3O6 — CID 77146912

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

3-O-methyl 5-O-[3-methyl-1-(2-phenylethyl)pyrrolidin-3-yl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 77146912) has the molecular formula C29H33N3O6 and a molecular weight of 519.60 g/mol. Its IUPAC name is 3-O-methyl 5-O-[3-methyl-1-(2-phenylethyl)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-(2-phenylethyl)pyrrolidin-3-yl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 77146912
• Molecular Formula: C29H33N3O6
• Molecular Weight: 519.60 g/mol
• Exact Mass: 519.24
• IUPAC Name: 3-O-methyl 5-O-[3-methyl-1-(2-phenylethyl)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(CCc3ccccc3)C2)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C29H33N3O6/c1-19-24(27(33)37-4)26(22-11-8-12-23(17-22)32(35)36)25(20(2)30-19)28(34)38-29(3)14-16-31(18-29)15-13-21-9-6-5-7-10-21/h5-12,17,26,30H,13-16,18H2,1-4H3
• InChIKey: NXVGGQRODJPTTQ-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 111.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.60
LogP ≤ 5	4.25
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-(2-phenylethyl)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-(2-phenylethyl)pyrrolidin-3-yl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 77146912) is 3-O-methyl 5-O-[3-methyl-1-(2-phenylethyl)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-(2-phenylethyl)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-(2-phenylethyl)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(CCc3ccccc3)C2)C1c1cccc([N+](=O)[O-])c1.

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

The InChIKey is NXVGGQRODJPTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O6/c1-19-24(27(33)37-4)26(22-11-8-12-23(17-22)32(35)36)25(20(2)30-19)28(34)38-29(3)14-16-31(18-29)15-13-21-9-6-5-7-10-21/h5-12,17,26,30H,13-16,18H2,1-4H3.

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

3-O-methyl 5-O-[3-methyl-1-(2-phenylethyl)pyrrolidin-3-yl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 519.60 g/mol, XLogP of 4.25, 8 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-(2-phenylethyl)pyrrolidin-3-yl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 77146912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).