ethyl 6-[[4-[[6-ethoxycarbonyl-4-(2,4,6-trimethoxyphenyl)-2-pyridinyl]methyl]-7-[[6-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]-4-(2,4,6-trimethoxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(2,4,6-trimethoxyphenyl)pyridine-2-carboxylate

C62H73F3N8O15 — CID 87165974

About ethyl 6-[[4-[[6-ethoxycarbonyl-4-(2,4,6-trimethoxyphenyl)-2-pyridinyl]methyl]-7-[[6-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]-4-(2,4,6-trimethoxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(2,4,6-trimethoxyphenyl)pyridine-2-carboxylate

ethyl 6-[[4-[[6-ethoxycarbonyl-4-(2,4,6-trimethoxyphenyl)-2-pyridinyl]methyl]-7-[[6-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]-4-(2,4,6-trimethoxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(2,4,6-trimethoxyphenyl)pyridine-2-carboxylate (PubChem CID 87165974) has the molecular formula C62H73F3N8O15 and a molecular weight of 1227.30 g/mol. Its IUPAC name is ethyl 6-[[4-[[6-ethoxycarbonyl-4-(2,4,6-trimethoxyphenyl)-2-pyridinyl]methyl]-7-[[6-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]-4-(2,4,6-trimethoxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(2,4,6-trimethoxyphenyl)pyridine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[[4-[[6-ethoxycarbonyl-4-(2,4,6-trimethoxyphenyl)-2-pyridinyl]methyl]-7-[[6-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]-4-(2,4,6-trimethoxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(2,4,6-trimethoxyphenyl)pyridine-2-carboxylate
• PubChem CID: 87165974
• Molecular Formula: C62H73F3N8O15
• Molecular Weight: 1227.30 g/mol
• Exact Mass: 1226.51
• IUPAC Name: ethyl 6-[[4-[[6-ethoxycarbonyl-4-(2,4,6-trimethoxyphenyl)-2-pyridinyl]methyl]-7-[[6-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]-4-(2,4,6-trimethoxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(2,4,6-trimethoxyphenyl)pyridine-2-carboxylate
• SMILES: CCOC(=O)c1cc(-c2c(OC)cc(OC)cc2OC)cc(CN2CCN(Cc3cc(-c4c(OC)cc(OC)cc4OC)cc(C(=O)NCCNC(=O)C(F)(F)F)n3)CCN(Cc3cc(-c4c(OC)cc(OC)cc4OC)cc(C(=O)OCC)n3)CC2)n1
• InChI: InChI=1S/C62H73F3N8O15/c1-12-87-59(75)47-26-38(56-51(83-8)30-44(79-4)31-52(56)84-9)23-41(69-47)35-72-18-16-71(17-19-73(21-20-72)36-42-24-39(27-48(70-42)60(76)88-13-2)57-53(85-10)32-45(80-5)33-54(57)86-11)34-40-22-37(55-49(81-6)28-43(78-3)29-50(55)82-7)25-46(68-40)58(74)66-14-15-67-61(77)62(63,64)65/h22-33H,12-21,34-36H2,1-11H3,(H,66,74)(H,67,77)
• InChIKey: OKUZZLDFBCWXPF-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 242.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 26
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1227.30
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[4-[[6-ethoxycarbonyl-4-(2,4,6-trimethoxyphenyl)-2-pyridinyl]methyl]-7-[[6-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]-4-(2,4,6-trimethoxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(2,4,6-trimethoxyphenyl)pyridine-2-carboxylate?

The IUPAC name of ethyl 6-[[4-[[6-ethoxycarbonyl-4-(2,4,6-trimethoxyphenyl)-2-pyridinyl]methyl]-7-[[6-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]-4-(2,4,6-trimethoxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(2,4,6-trimethoxyphenyl)pyridine-2-carboxylate (CID 87165974) is ethyl 6-[[4-[[6-ethoxycarbonyl-4-(2,4,6-trimethoxyphenyl)-2-pyridinyl]methyl]-7-[[6-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]-4-(2,4,6-trimethoxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(2,4,6-trimethoxyphenyl)pyridine-2-carboxylate.

What is the SMILES notation for ethyl 6-[[4-[[6-ethoxycarbonyl-4-(2,4,6-trimethoxyphenyl)-2-pyridinyl]methyl]-7-[[6-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]-4-(2,4,6-trimethoxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(2,4,6-trimethoxyphenyl)pyridine-2-carboxylate?

The canonical SMILES for ethyl 6-[[4-[[6-ethoxycarbonyl-4-(2,4,6-trimethoxyphenyl)-2-pyridinyl]methyl]-7-[[6-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]-4-(2,4,6-trimethoxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(2,4,6-trimethoxyphenyl)pyridine-2-carboxylate is CCOC(=O)c1cc(-c2c(OC)cc(OC)cc2OC)cc(CN2CCN(Cc3cc(-c4c(OC)cc(OC)cc4OC)cc(C(=O)NCCNC(=O)C(F)(F)F)n3)CCN(Cc3cc(-c4c(OC)cc(OC)cc4OC)cc(C(=O)OCC)n3)CC2)n1.

What is the InChIKey of ethyl 6-[[4-[[6-ethoxycarbonyl-4-(2,4,6-trimethoxyphenyl)-2-pyridinyl]methyl]-7-[[6-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]-4-(2,4,6-trimethoxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(2,4,6-trimethoxyphenyl)pyridine-2-carboxylate?

The InChIKey is OKUZZLDFBCWXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H73F3N8O15/c1-12-87-59(75)47-26-38(56-51(83-8)30-44(79-4)31-52(56)84-9)23-41(69-47)35-72-18-16-71(17-19-73(21-20-72)36-42-24-39(27-48(70-42)60(76)88-13-2)57-53(85-10)32-45(80-5)33-54(57)86-11)34-40-22-37(55-49(81-6)28-43(78-3)29-50(55)82-7)25-46(68-40)58(74)66-14-15-67-61(77)62(63,64)65/h22-33H,12-21,34-36H2,1-11H3,(H,66,74)(H,67,77).

What are the key properties of ethyl 6-[[4-[[6-ethoxycarbonyl-4-(2,4,6-trimethoxyphenyl)-2-pyridinyl]methyl]-7-[[6-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]-4-(2,4,6-trimethoxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(2,4,6-trimethoxyphenyl)pyridine-2-carboxylate?

ethyl 6-[[4-[[6-ethoxycarbonyl-4-(2,4,6-trimethoxyphenyl)-2-pyridinyl]methyl]-7-[[6-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]-4-(2,4,6-trimethoxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(2,4,6-trimethoxyphenyl)pyridine-2-carboxylate has a molecular weight of 1227.30 g/mol, XLogP of 7.53, 26 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[[4-[[6-ethoxycarbonyl-4-(2,4,6-trimethoxyphenyl)-2-pyridinyl]methyl]-7-[[6-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]-4-(2,4,6-trimethoxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(2,4,6-trimethoxyphenyl)pyridine-2-carboxylate is sourced from PubChem (CID 87165974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).