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

C55H54N6O9 — CID 89395015

IUPACmethyl 6-[[4-[[6-methoxycarbonyl-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-(4-methoxyphenyl)-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(-c4ccc(OC)cc4)cc(C(=O)OC)n3)CC2)n1
InChIInChI=1S/C55H54N6O9/c1-65-47-17-11-38(12-18-47)7-9-40-29-44(56-50(31-40)53(62)68-4)35-59-23-24-60(36-45-30-41(32-51(57-45)54(63)69-5)10-8-39-13-19-48(66-2)20-14-39)26-28-61(27-25-59)37-46-33-43(34-52(58-46)55(64)70-6)42-15-21-49(67-3)22-16-42/h11-22,29-34H,23-28,35-37H2,1-6H3
InChIKeyDJJDTIKKJCNLMM-UHFFFAOYSA-N
MW943.07 g/mol
LogP6.54
Rot. Bonds13

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

methyl 6-[[4-[[6-methoxycarbonyl-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-(4-methoxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylate (PubChem CID 89395015) has the molecular formula C55H54N6O9 and a molecular weight of 943.07 g/mol. Its IUPAC name is methyl 6-[[4-[[6-methoxycarbonyl-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-(4-methoxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[4-[[6-methoxycarbonyl-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-(4-methoxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylate
PubChem CID89395015
Molecular FormulaC55H54N6O9
Molecular Weight943.07 g/mol
Exact Mass942.40
IUPAC Namemethyl 6-[[4-[[6-methoxycarbonyl-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-(4-methoxyphenyl)-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(-c4ccc(OC)cc4)cc(C(=O)OC)n3)CC2)n1
InChIInChI=1S/C55H54N6O9/c1-65-47-17-11-38(12-18-47)7-9-40-29-44(56-50(31-40)53(62)68-4)35-59-23-24-60(36-45-30-41(32-51(57-45)54(63)69-5)10-8-39-13-19-48(66-2)20-14-39)26-28-61(27-25-59)37-46-33-43(34-52(58-46)55(64)70-6)42-15-21-49(67-3)22-16-42/h11-22,29-34H,23-28,35-37H2,1-6H3
InChIKeyDJJDTIKKJCNLMM-UHFFFAOYSA-N
XLogP6.54
TPSA154.98 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.07
LogP ≤ 56.54
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-[[6-methoxycarbonyl-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-(4-methoxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylate with MolForge

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Related Compounds

6-[[4,7-bis[[6-carboxy-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methylphenyl)ethynyl]pyridine-2-carboxylic acid;bis(carbon dioxide);europium(2+);methyl 4-[2-(4-methoxyphenyl)ethynyl]-6-[[4-[[4-[2-(4-methoxyphenyl)ethynyl]-6-methyl-2-pyridinyl]methyl]-7-[[6-methyl-4-[2-(4-methylphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate
CID 158550285
ethane;methyl 6-(hydroxymethyl)-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylate
CID 144670022
6-[[4-[[4-[2-(3-aminophenyl)ethynyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-(2-phenylethynyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(2-phenylethynyl)pyridine-2-carboxylic acid
CID 121299431
6-[[4,7-bis[[6-carboxylato-4-(2,4,6-trimethoxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(2,4,6-trimethoxyphenyl)pyridine-2-carboxylate;dysprosium(3+)
CID 172715985
bis(N,N-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-1-amine);3-(4-iodophenoxy)-N,N-dimethylpropan-1-amine;methyl 6-[[4,7-bis[[4-[4-[3-(dimethylamino)propoxy]phenyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[4-(dimethylamino)butoxy]phenyl]pyridine-2-carboxylate;methyl 6-[[4,7-bis[(4-iodo-6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-iodopyridine-2-carboxylate
CID 161436600
ethyl 6-[(1,3-dioxoisoindol-2-yl)methyl]-4-(4-methoxyphenyl)pyridine-2-carboxylate
CID 178053172
methyl 6-(hydroxymethyl)-4-prop-1-ynylpyridine-2-carboxylate
CID 134350178
methyl 6-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carboxylate
CID 59290933
[6-[[4,7-bis[[6-[hydroxy(methyl)phosphoryl]-4-[2-(2,4,6-trimethoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(2,4,6-trimethoxyphenyl)ethynyl]-2-pyridinyl]-methylphosphinic acid
CID 132849845
1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]ethanone
CID 26552668
methyl 4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]ethynyl]-6-(methylsulfonyloxymethyl)pyridine-2-carboxylate
CID 90296728
1-[6,9-bis[[6-acetyl-4-[2-(4-but-3-ynoxyphenyl)ethynyl]-2-pyridinyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]propan-2-one;(diiodo-λ3-iodanyl)-[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane
CID 158044454

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[4-[[6-methoxycarbonyl-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-(4-methoxyphenyl)-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-[[6-methoxycarbonyl-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-(4-methoxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylate (CID 89395015) is methyl 6-[[4-[[6-methoxycarbonyl-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-(4-methoxyphenyl)-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-[[6-methoxycarbonyl-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-(4-methoxyphenyl)-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-[[6-methoxycarbonyl-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-(4-methoxyphenyl)-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(-c4ccc(OC)cc4)cc(C(=O)OC)n3)CC2)n1.
What is the InChIKey of methyl 6-[[4-[[6-methoxycarbonyl-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-(4-methoxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylate?
The InChIKey is DJJDTIKKJCNLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H54N6O9/c1-65-47-17-11-38(12-18-47)7-9-40-29-44(56-50(31-40)53(62)68-4)35-59-23-24-60(36-45-30-41(32-51(57-45)54(63)69-5)10-8-39-13-19-48(66-2)20-14-39)26-28-61(27-25-59)37-46-33-43(34-52(58-46)55(64)70-6)42-15-21-49(67-3)22-16-42/h11-22,29-34H,23-28,35-37H2,1-6H3.
What are the key properties of methyl 6-[[4-[[6-methoxycarbonyl-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-(4-methoxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylate?
methyl 6-[[4-[[6-methoxycarbonyl-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-(4-methoxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylate has a molecular weight of 943.07 g/mol, XLogP of 6.54, 13 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[4-[[6-methoxycarbonyl-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-(4-methoxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylate is sourced from PubChem (CID 89395015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).