5-O-[(1-benzylpyrrolidin-2-yl)methyl] 3-O-propan-2-yl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C29H34N4O6 — CID 10437146

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

5-O-[(1-benzylpyrrolidin-2-yl)methyl] 3-O-propan-2-yl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10437146) has the molecular formula C29H34N4O6 and a molecular weight of 534.61 g/mol. Its IUPAC name is 5-O-[(1-benzylpyrrolidin-2-yl)methyl] 3-O-propan-2-yl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-[(1-benzylpyrrolidin-2-yl)methyl] 3-O-propan-2-yl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 10437146
• Molecular Formula: C29H34N4O6
• Molecular Weight: 534.61 g/mol
• Exact Mass: 534.25
• IUPAC Name: 5-O-[(1-benzylpyrrolidin-2-yl)methyl] 3-O-propan-2-yl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CC1=C(C(=O)OCC2CCCN2Cc2ccccc2)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC(C)C)=C(N)N1
• InChI: InChI=1S/C29H34N4O6/c1-18(2)39-29(35)26-25(21-11-7-12-22(15-21)33(36)37)24(19(3)31-27(26)30)28(34)38-17-23-13-8-14-32(23)16-20-9-5-4-6-10-20/h4-7,9-12,15,18,23,25,31H,8,13-14,16-17,30H2,1-3H3
• InChIKey: YZRLJOGDZLLUSL-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 137.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.61
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-benzylpyrrolidin-2-yl)methyl] 3-O-propan-2-yl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-[(1-benzylpyrrolidin-2-yl)methyl] 3-O-propan-2-yl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 10437146) is 5-O-[(1-benzylpyrrolidin-2-yl)methyl] 3-O-propan-2-yl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

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

The canonical SMILES for 5-O-[(1-benzylpyrrolidin-2-yl)methyl] 3-O-propan-2-yl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OCC2CCCN2Cc2ccccc2)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC(C)C)=C(N)N1.

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

The InChIKey is YZRLJOGDZLLUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O6/c1-18(2)39-29(35)26-25(21-11-7-12-22(15-21)33(36)37)24(19(3)31-27(26)30)28(34)38-17-23-13-8-14-32(23)16-20-9-5-4-6-10-20/h4-7,9-12,15,18,23,25,31H,8,13-14,16-17,30H2,1-3H3.

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

5-O-[(1-benzylpyrrolidin-2-yl)methyl] 3-O-propan-2-yl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 534.61 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[(1-benzylpyrrolidin-2-yl)methyl] 3-O-propan-2-yl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10437146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).