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

C60H60N6O12 — CID 90296911

IUPACmethyl 6-[[4,7-bis[[6-methoxycarbonyl-4-[2-[4-(methoxymethoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-[4-(methoxymethoxy)phenyl]ethynyl]pyridine-2-carboxylate
SMILESCOCOc1ccc(C#Cc2cc(CN3CCN(Cc4cc(C#Cc5ccc(OCOC)cc5)cc(C(=O)OC)n4)CCN(Cc4cc(C#Cc5ccc(OCOC)cc5)cc(C(=O)OC)n4)CC3)nc(C(=O)OC)c2)cc1
InChIInChI=1S/C60H60N6O12/c1-70-40-76-52-19-13-43(14-20-52)7-10-46-31-49(61-55(34-46)58(67)73-4)37-64-25-27-65(38-50-32-47(35-56(62-50)59(68)74-5)11-8-44-15-21-53(22-16-44)77-41-71-2)29-30-66(28-26-64)39-51-33-48(36-57(63-51)60(69)75-6)12-9-45-17-23-54(24-18-45)78-42-72-3/h13-24,31-36H,25-30,37-42H2,1-6H3
InChIKeyGSWDKKPDWDIQKP-UHFFFAOYSA-N
MW1057.17 g/mol
LogP6.20
Rot. Bonds18

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

methyl 6-[[4,7-bis[[6-methoxycarbonyl-4-[2-[4-(methoxymethoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-[4-(methoxymethoxy)phenyl]ethynyl]pyridine-2-carboxylate (PubChem CID 90296911) has the molecular formula C60H60N6O12 and a molecular weight of 1057.17 g/mol. Its IUPAC name is methyl 6-[[4,7-bis[[6-methoxycarbonyl-4-[2-[4-(methoxymethoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-[4-(methoxymethoxy)phenyl]ethynyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[4,7-bis[[6-methoxycarbonyl-4-[2-[4-(methoxymethoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-[4-(methoxymethoxy)phenyl]ethynyl]pyridine-2-carboxylate
PubChem CID90296911
Molecular FormulaC60H60N6O12
Molecular Weight1057.17 g/mol
Exact Mass1056.43
IUPAC Namemethyl 6-[[4,7-bis[[6-methoxycarbonyl-4-[2-[4-(methoxymethoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-[4-(methoxymethoxy)phenyl]ethynyl]pyridine-2-carboxylate
SMILESCOCOc1ccc(C#Cc2cc(CN3CCN(Cc4cc(C#Cc5ccc(OCOC)cc5)cc(C(=O)OC)n4)CCN(Cc4cc(C#Cc5ccc(OCOC)cc5)cc(C(=O)OC)n4)CC3)nc(C(=O)OC)c2)cc1
InChIInChI=1S/C60H60N6O12/c1-70-40-76-52-19-13-43(14-20-52)7-10-46-31-49(61-55(34-46)58(67)73-4)37-64-25-27-65(38-50-32-47(35-56(62-50)59(68)74-5)11-8-44-15-21-53(22-16-44)77-41-71-2)29-30-66(28-26-64)39-51-33-48(36-57(63-51)60(69)75-6)12-9-45-17-23-54(24-18-45)78-42-72-3/h13-24,31-36H,25-30,37-42H2,1-6H3
InChIKeyGSWDKKPDWDIQKP-UHFFFAOYSA-N
XLogP6.20
TPSA182.67 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001057.17
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 6-[[4,7-bis[[6-methoxycarbonyl-4-[2-[4-(methoxymethoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-[4-(methoxymethoxy)phenyl]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-(methoxymethoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-[4-(methoxymethoxy)phenyl]ethynyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[[4,7-bis[[6-methoxycarbonyl-4-[2-[4-(methoxymethoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-[4-(methoxymethoxy)phenyl]ethynyl]pyridine-2-carboxylate (CID 90296911) is methyl 6-[[4,7-bis[[6-methoxycarbonyl-4-[2-[4-(methoxymethoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-[4-(methoxymethoxy)phenyl]ethynyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[[4,7-bis[[6-methoxycarbonyl-4-[2-[4-(methoxymethoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-[4-(methoxymethoxy)phenyl]ethynyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[[4,7-bis[[6-methoxycarbonyl-4-[2-[4-(methoxymethoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-[4-(methoxymethoxy)phenyl]ethynyl]pyridine-2-carboxylate is COCOc1ccc(C#Cc2cc(CN3CCN(Cc4cc(C#Cc5ccc(OCOC)cc5)cc(C(=O)OC)n4)CCN(Cc4cc(C#Cc5ccc(OCOC)cc5)cc(C(=O)OC)n4)CC3)nc(C(=O)OC)c2)cc1.
What is the InChIKey of methyl 6-[[4,7-bis[[6-methoxycarbonyl-4-[2-[4-(methoxymethoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-[4-(methoxymethoxy)phenyl]ethynyl]pyridine-2-carboxylate?
The InChIKey is GSWDKKPDWDIQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H60N6O12/c1-70-40-76-52-19-13-43(14-20-52)7-10-46-31-49(61-55(34-46)58(67)73-4)37-64-25-27-65(38-50-32-47(35-56(62-50)59(68)74-5)11-8-44-15-21-53(22-16-44)77-41-71-2)29-30-66(28-26-64)39-51-33-48(36-57(63-51)60(69)75-6)12-9-45-17-23-54(24-18-45)78-42-72-3/h13-24,31-36H,25-30,37-42H2,1-6H3.
What are the key properties of methyl 6-[[4,7-bis[[6-methoxycarbonyl-4-[2-[4-(methoxymethoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-[4-(methoxymethoxy)phenyl]ethynyl]pyridine-2-carboxylate?
methyl 6-[[4,7-bis[[6-methoxycarbonyl-4-[2-[4-(methoxymethoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-[4-(methoxymethoxy)phenyl]ethynyl]pyridine-2-carboxylate has a molecular weight of 1057.17 g/mol, XLogP of 6.20, 18 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[4,7-bis[[6-methoxycarbonyl-4-[2-[4-(methoxymethoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-[4-(methoxymethoxy)phenyl]ethynyl]pyridine-2-carboxylate is sourced from PubChem (CID 90296911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).