4-O-benzyl 2-O-methyl 6-[[4-[(6-methyl-4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2,4-dicarboxylate

C37H41N5O6 — CID 134350039

About 4-O-benzyl 2-O-methyl 6-[[4-[(6-methyl-4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2,4-dicarboxylate

4-O-benzyl 2-O-methyl 6-[[4-[(6-methyl-4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2,4-dicarboxylate (PubChem CID 134350039) has the molecular formula C37H41N5O6 and a molecular weight of 651.76 g/mol. Its IUPAC name is 4-O-benzyl 2-O-methyl 6-[[4-[(6-methyl-4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-benzyl 2-O-methyl 6-[[4-[(6-methyl-4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2,4-dicarboxylate
• PubChem CID: 134350039
• Molecular Formula: C37H41N5O6
• Molecular Weight: 651.76 g/mol
• Exact Mass: 651.31
• IUPAC Name: 4-O-benzyl 2-O-methyl 6-[[4-[(6-methyl-4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2,4-dicarboxylate
• SMILES: COC(=O)c1cc(C(=O)OCc2ccccc2)cc(CN2CCNCCN(Cc3cc(C(=O)OCc4ccccc4)cc(C)n3)CC2)n1
• InChI: InChI=1S/C37H41N5O6/c1-27-19-30(35(43)47-25-28-9-5-3-6-10-28)20-32(39-27)23-41-15-13-38-14-16-42(18-17-41)24-33-21-31(22-34(40-33)37(45)46-2)36(44)48-26-29-11-7-4-8-12-29/h3-12,19-22,38H,13-18,23-26H2,1-2H3
• InChIKey: MHYAYHNYJXUCNS-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 123.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.76
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 2-O-methyl 6-[[4-[(6-methyl-4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2,4-dicarboxylate?

The IUPAC name of 4-O-benzyl 2-O-methyl 6-[[4-[(6-methyl-4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2,4-dicarboxylate (CID 134350039) is 4-O-benzyl 2-O-methyl 6-[[4-[(6-methyl-4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2,4-dicarboxylate.

What is the SMILES notation for 4-O-benzyl 2-O-methyl 6-[[4-[(6-methyl-4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2,4-dicarboxylate?

The canonical SMILES for 4-O-benzyl 2-O-methyl 6-[[4-[(6-methyl-4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2,4-dicarboxylate is COC(=O)c1cc(C(=O)OCc2ccccc2)cc(CN2CCNCCN(Cc3cc(C(=O)OCc4ccccc4)cc(C)n3)CC2)n1.

What is the InChIKey of 4-O-benzyl 2-O-methyl 6-[[4-[(6-methyl-4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2,4-dicarboxylate?

The InChIKey is MHYAYHNYJXUCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N5O6/c1-27-19-30(35(43)47-25-28-9-5-3-6-10-28)20-32(39-27)23-41-15-13-38-14-16-42(18-17-41)24-33-21-31(22-34(40-33)37(45)46-2)36(44)48-26-29-11-7-4-8-12-29/h3-12,19-22,38H,13-18,23-26H2,1-2H3.

What are the key properties of 4-O-benzyl 2-O-methyl 6-[[4-[(6-methyl-4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2,4-dicarboxylate?

4-O-benzyl 2-O-methyl 6-[[4-[(6-methyl-4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2,4-dicarboxylate has a molecular weight of 651.76 g/mol, XLogP of 4.19, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-benzyl 2-O-methyl 6-[[4-[(6-methyl-4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2,4-dicarboxylate is sourced from PubChem (CID 134350039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).