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

C57H54N6O9 — CID 89395002

IUPACmethyl 6-[[4,7-bis[[6-methoxycarbonyl-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(C#Cc2ccc(OC)cc2)cc(CN2CCN(Cc3cc(C#Cc4ccc(OC)cc4)cc(C(=O)OC)n3)CCN(Cc3cc(C#Cc4ccc(OC)cc4)cc(C(=O)OC)n3)CC2)n1
InChIInChI=1S/C57H54N6O9/c1-67-49-19-13-40(14-20-49)7-10-43-31-46(58-52(34-43)55(64)70-4)37-61-25-27-62(38-47-32-44(35-53(59-47)56(65)71-5)11-8-41-15-21-50(68-2)22-16-41)29-30-63(28-26-61)39-48-33-45(36-54(60-48)57(66)72-6)12-9-42-17-23-51(69-3)24-18-42/h13-24,31-36H,25-30,37-39H2,1-6H3
InChIKeyZSMVPYSWKOHIPK-UHFFFAOYSA-N
MW967.09 g/mol
LogP6.28
Rot. Bonds12

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

methyl 6-[[4,7-bis[[6-methoxycarbonyl-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylate (PubChem CID 89395002) has the molecular formula C57H54N6O9 and a molecular weight of 967.09 g/mol. Its IUPAC name is methyl 6-[[4,7-bis[[6-methoxycarbonyl-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[4,7-bis[[6-methoxycarbonyl-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylate
PubChem CID89395002
Molecular FormulaC57H54N6O9
Molecular Weight967.09 g/mol
Exact Mass966.40
IUPAC Namemethyl 6-[[4,7-bis[[6-methoxycarbonyl-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(C#Cc2ccc(OC)cc2)cc(CN2CCN(Cc3cc(C#Cc4ccc(OC)cc4)cc(C(=O)OC)n3)CCN(Cc3cc(C#Cc4ccc(OC)cc4)cc(C(=O)OC)n3)CC2)n1
InChIInChI=1S/C57H54N6O9/c1-67-49-19-13-40(14-20-49)7-10-43-31-46(58-52(34-43)55(64)70-4)37-61-25-27-62(38-47-32-44(35-53(59-47)56(65)71-5)11-8-41-15-21-50(68-2)22-16-41)29-30-63(28-26-61)39-48-33-45(36-54(60-48)57(66)72-6)12-9-42-17-23-51(69-3)24-18-42/h13-24,31-36H,25-30,37-39H2,1-6H3
InChIKeyZSMVPYSWKOHIPK-UHFFFAOYSA-N
XLogP6.28
TPSA154.98 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500967.09
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[4,7-bis[[6-methoxycarbonyl-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[[4,7-bis[[6-methoxycarbonyl-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylate (CID 89395002) is methyl 6-[[4,7-bis[[6-methoxycarbonyl-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[[4,7-bis[[6-methoxycarbonyl-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[[4,7-bis[[6-methoxycarbonyl-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylate is COC(=O)c1cc(C#Cc2ccc(OC)cc2)cc(CN2CCN(Cc3cc(C#Cc4ccc(OC)cc4)cc(C(=O)OC)n3)CCN(Cc3cc(C#Cc4ccc(OC)cc4)cc(C(=O)OC)n3)CC2)n1.
What is the InChIKey of methyl 6-[[4,7-bis[[6-methoxycarbonyl-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylate?
The InChIKey is ZSMVPYSWKOHIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H54N6O9/c1-67-49-19-13-40(14-20-49)7-10-43-31-46(58-52(34-43)55(64)70-4)37-61-25-27-62(38-47-32-44(35-53(59-47)56(65)71-5)11-8-41-15-21-50(68-2)22-16-41)29-30-63(28-26-61)39-48-33-45(36-54(60-48)57(66)72-6)12-9-42-17-23-51(69-3)24-18-42/h13-24,31-36H,25-30,37-39H2,1-6H3.
What are the key properties of methyl 6-[[4,7-bis[[6-methoxycarbonyl-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylate?
methyl 6-[[4,7-bis[[6-methoxycarbonyl-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylate has a molecular weight of 967.09 g/mol, XLogP of 6.28, 12 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-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylate is sourced from PubChem (CID 89395002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).