methyl 6-[[4-[[6-methoxycarbonyl-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylate

C64H67N7O11 — CID 90296721

IUPACmethyl 6-[[4-[[6-methoxycarbonyl-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]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(OCCCNC(=O)OC(C)(C)C)cc4)cc(C(=O)OC)n3)CC2)n1
InChIInChI=1S/C64H67N7O11/c1-64(2,3)82-63(75)65-28-9-35-81-56-26-20-47(21-27-56)12-15-50-38-53(68-59(41-50)62(74)80-8)44-71-33-31-69(42-51-36-48(39-57(66-51)60(72)78-6)13-10-45-16-22-54(76-4)23-17-45)29-30-70(32-34-71)43-52-37-49(40-58(67-52)61(73)79-7)14-11-46-18-24-55(77-5)25-19-46/h16-27,36-41H,9,28-35,42-44H2,1-8H3,(H,65,75)
InChIKeyIBXUJLQGCGWKPA-UHFFFAOYSA-N
MW1110.28 g/mol
LogP7.56
Rot. Bonds16

About methyl 6-[[4-[[6-methoxycarbonyl-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]ethynyl]-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-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylate (PubChem CID 90296721) has the molecular formula C64H67N7O11 and a molecular weight of 1110.28 g/mol. Its IUPAC name is methyl 6-[[4-[[6-methoxycarbonyl-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]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-[[6-methoxycarbonyl-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylate
PubChem CID90296721
Molecular FormulaC64H67N7O11
Molecular Weight1110.28 g/mol
Exact Mass1109.49
IUPAC Namemethyl 6-[[4-[[6-methoxycarbonyl-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]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(OCCCNC(=O)OC(C)(C)C)cc4)cc(C(=O)OC)n3)CC2)n1
InChIInChI=1S/C64H67N7O11/c1-64(2,3)82-63(75)65-28-9-35-81-56-26-20-47(21-27-56)12-15-50-38-53(68-59(41-50)62(74)80-8)44-71-33-31-69(42-51-36-48(39-57(66-51)60(72)78-6)13-10-45-16-22-54(76-4)23-17-45)29-30-70(32-34-71)43-52-37-49(40-58(67-52)61(73)79-7)14-11-46-18-24-55(77-5)25-19-46/h16-27,36-41H,9,28-35,42-44H2,1-8H3,(H,65,75)
InChIKeyIBXUJLQGCGWKPA-UHFFFAOYSA-N
XLogP7.56
TPSA193.31 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001110.28
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]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-[[6-methoxycarbonyl-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]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-[[6-methoxycarbonyl-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylate (CID 90296721) is methyl 6-[[4-[[6-methoxycarbonyl-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]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-[[6-methoxycarbonyl-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]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-[[6-methoxycarbonyl-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]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(OCCCNC(=O)OC(C)(C)C)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-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylate?
The InChIKey is IBXUJLQGCGWKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H67N7O11/c1-64(2,3)82-63(75)65-28-9-35-81-56-26-20-47(21-27-56)12-15-50-38-53(68-59(41-50)62(74)80-8)44-71-33-31-69(42-51-36-48(39-57(66-51)60(72)78-6)13-10-45-16-22-54(76-4)23-17-45)29-30-70(32-34-71)43-52-37-49(40-58(67-52)61(73)79-7)14-11-46-18-24-55(77-5)25-19-46/h16-27,36-41H,9,28-35,42-44H2,1-8H3,(H,65,75).
What are the key properties of methyl 6-[[4-[[6-methoxycarbonyl-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]ethynyl]-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-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylate has a molecular weight of 1110.28 g/mol, XLogP of 7.56, 16 rotatable bonds, 1 hydrogen bond donors, and 17 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-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylate is sourced from PubChem (CID 90296721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).