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

C69H81N9O9 — CID 118697665

IUPACmethyl 6-[[4,7-bis[[4-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethynyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethynyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(C#Cc2ccc(OCCCN(C)C)cc2)cc(CN2CCN(Cc3cc(C#Cc4ccc(OCCCN(C)C)cc4)cc(C(=O)OC)n3)CCN(Cc3cc(C#Cc4ccc(OCCCN(C)C)cc4)cc(C(=O)OC)n3)CC2)n1
InChIInChI=1S/C69H81N9O9/c1-73(2)31-10-40-85-61-25-19-52(20-26-61)13-16-55-43-58(70-64(46-55)67(79)82-7)49-76-34-36-77(50-59-44-56(47-65(71-59)68(80)83-8)17-14-53-21-27-62(28-22-53)86-41-11-32-74(3)4)38-39-78(37-35-76)51-60-45-57(48-66(72-60)69(81)84-9)18-15-54-23-29-63(30-24-54)87-42-12-33-75(5)6/h19-30,43-48H,10-12,31-42,49-51H2,1-9H3
InChIKeyQNPQSYJTKVAQDD-UHFFFAOYSA-N
MW1180.46 g/mol
LogP7.24
Rot. Bonds24

About methyl 6-[[4,7-bis[[4-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethynyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethynyl]pyridine-2-carboxylate

methyl 6-[[4,7-bis[[4-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethynyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethynyl]pyridine-2-carboxylate (PubChem CID 118697665) has the molecular formula C69H81N9O9 and a molecular weight of 1180.46 g/mol. Its IUPAC name is methyl 6-[[4,7-bis[[4-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethynyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethynyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[4,7-bis[[4-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethynyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethynyl]pyridine-2-carboxylate
PubChem CID118697665
Molecular FormulaC69H81N9O9
Molecular Weight1180.46 g/mol
Exact Mass1179.62
IUPAC Namemethyl 6-[[4,7-bis[[4-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethynyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethynyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(C#Cc2ccc(OCCCN(C)C)cc2)cc(CN2CCN(Cc3cc(C#Cc4ccc(OCCCN(C)C)cc4)cc(C(=O)OC)n3)CCN(Cc3cc(C#Cc4ccc(OCCCN(C)C)cc4)cc(C(=O)OC)n3)CC2)n1
InChIInChI=1S/C69H81N9O9/c1-73(2)31-10-40-85-61-25-19-52(20-26-61)13-16-55-43-58(70-64(46-55)67(79)82-7)49-76-34-36-77(50-59-44-56(47-65(71-59)68(80)83-8)17-14-53-21-27-62(28-22-53)86-41-11-32-74(3)4)38-39-78(37-35-76)51-60-45-57(48-66(72-60)69(81)84-9)18-15-54-23-29-63(30-24-54)87-42-12-33-75(5)6/h19-30,43-48H,10-12,31-42,49-51H2,1-9H3
InChIKeyQNPQSYJTKVAQDD-UHFFFAOYSA-N
XLogP7.24
TPSA164.70 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001180.46
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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-[[4,7-bis[[4-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethynyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-[4-[3-(dimethylamino)propoxy]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[[4-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethynyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethynyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[[4,7-bis[[4-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethynyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethynyl]pyridine-2-carboxylate (CID 118697665) is methyl 6-[[4,7-bis[[4-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethynyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethynyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[[4,7-bis[[4-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethynyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethynyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[[4,7-bis[[4-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethynyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethynyl]pyridine-2-carboxylate is COC(=O)c1cc(C#Cc2ccc(OCCCN(C)C)cc2)cc(CN2CCN(Cc3cc(C#Cc4ccc(OCCCN(C)C)cc4)cc(C(=O)OC)n3)CCN(Cc3cc(C#Cc4ccc(OCCCN(C)C)cc4)cc(C(=O)OC)n3)CC2)n1.
What is the InChIKey of methyl 6-[[4,7-bis[[4-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethynyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethynyl]pyridine-2-carboxylate?
The InChIKey is QNPQSYJTKVAQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H81N9O9/c1-73(2)31-10-40-85-61-25-19-52(20-26-61)13-16-55-43-58(70-64(46-55)67(79)82-7)49-76-34-36-77(50-59-44-56(47-65(71-59)68(80)83-8)17-14-53-21-27-62(28-22-53)86-41-11-32-74(3)4)38-39-78(37-35-76)51-60-45-57(48-66(72-60)69(81)84-9)18-15-54-23-29-63(30-24-54)87-42-12-33-75(5)6/h19-30,43-48H,10-12,31-42,49-51H2,1-9H3.
What are the key properties of methyl 6-[[4,7-bis[[4-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethynyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethynyl]pyridine-2-carboxylate?
methyl 6-[[4,7-bis[[4-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethynyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethynyl]pyridine-2-carboxylate has a molecular weight of 1180.46 g/mol, XLogP of 7.24, 24 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[[4-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethynyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethynyl]pyridine-2-carboxylate is sourced from PubChem (CID 118697665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).