methyl 6-[[4,7-bis[[6-methoxycarbonyl-4-(4-methoxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(4-methoxyphenyl)pyridine-2-carboxylate

C51H54N6O9 — CID 118697669

About methyl 6-[[4,7-bis[[6-methoxycarbonyl-4-(4-methoxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(4-methoxyphenyl)pyridine-2-carboxylate

methyl 6-[[4,7-bis[[6-methoxycarbonyl-4-(4-methoxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(4-methoxyphenyl)pyridine-2-carboxylate (PubChem CID 118697669) has the molecular formula C51H54N6O9 and a molecular weight of 895.03 g/mol. Its IUPAC name is methyl 6-[[4,7-bis[[6-methoxycarbonyl-4-(4-methoxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(4-methoxyphenyl)pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[[4,7-bis[[6-methoxycarbonyl-4-(4-methoxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(4-methoxyphenyl)pyridine-2-carboxylate
• PubChem CID: 118697669
• Molecular Formula: C51H54N6O9
• Molecular Weight: 895.03 g/mol
• Exact Mass: 894.40
• IUPAC Name: methyl 6-[[4,7-bis[[6-methoxycarbonyl-4-(4-methoxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(4-methoxyphenyl)pyridine-2-carboxylate
• SMILES: COC(=O)c1cc(-c2ccc(OC)cc2)cc(CN2CCN(Cc3cc(-c4ccc(OC)cc4)cc(C(=O)OC)n3)CCN(Cc3cc(-c4ccc(OC)cc4)cc(C(=O)OC)n3)CC2)n1
• InChI: InChI=1S/C51H54N6O9/c1-61-43-13-7-34(8-14-43)37-25-40(52-46(28-37)49(58)64-4)31-55-19-21-56(32-41-26-38(29-47(53-41)50(59)65-5)35-9-15-44(62-2)16-10-35)23-24-57(22-20-55)33-42-27-39(30-48(54-42)51(60)66-6)36-11-17-45(63-3)18-12-36/h7-18,25-30H,19-24,31-33H2,1-6H3
• InChIKey: SWISSWZUQTYVEN-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 154.98 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.03
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[4,7-bis[[6-methoxycarbonyl-4-(4-methoxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(4-methoxyphenyl)pyridine-2-carboxylate?

The IUPAC name of methyl 6-[[4,7-bis[[6-methoxycarbonyl-4-(4-methoxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(4-methoxyphenyl)pyridine-2-carboxylate (CID 118697669) is methyl 6-[[4,7-bis[[6-methoxycarbonyl-4-(4-methoxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(4-methoxyphenyl)pyridine-2-carboxylate.

What is the SMILES notation for methyl 6-[[4,7-bis[[6-methoxycarbonyl-4-(4-methoxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(4-methoxyphenyl)pyridine-2-carboxylate?

The canonical SMILES for methyl 6-[[4,7-bis[[6-methoxycarbonyl-4-(4-methoxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(4-methoxyphenyl)pyridine-2-carboxylate is COC(=O)c1cc(-c2ccc(OC)cc2)cc(CN2CCN(Cc3cc(-c4ccc(OC)cc4)cc(C(=O)OC)n3)CCN(Cc3cc(-c4ccc(OC)cc4)cc(C(=O)OC)n3)CC2)n1.

What is the InChIKey of methyl 6-[[4,7-bis[[6-methoxycarbonyl-4-(4-methoxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(4-methoxyphenyl)pyridine-2-carboxylate?

The InChIKey is SWISSWZUQTYVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H54N6O9/c1-61-43-13-7-34(8-14-43)37-25-40(52-46(28-37)49(58)64-4)31-55-19-21-56(32-41-26-38(29-47(53-41)50(59)65-5)35-9-15-44(62-2)16-10-35)23-24-57(22-20-55)33-42-27-39(30-48(54-42)51(60)66-6)36-11-17-45(63-3)18-12-36/h7-18,25-30H,19-24,31-33H2,1-6H3.

What are the key properties of methyl 6-[[4,7-bis[[6-methoxycarbonyl-4-(4-methoxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(4-methoxyphenyl)pyridine-2-carboxylate?

methyl 6-[[4,7-bis[[6-methoxycarbonyl-4-(4-methoxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(4-methoxyphenyl)pyridine-2-carboxylate has a molecular weight of 895.03 g/mol, XLogP of 7.08, 15 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[4,7-bis[[6-methoxycarbonyl-4-(4-methoxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(4-methoxyphenyl)pyridine-2-carboxylate is sourced from PubChem (CID 118697669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).