methyl 6-[[4-[[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

C40H41N5O6 — CID 90296730

IUPACmethyl 6-[[4-[[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(CN2CCNCCN(Cc3cc(C#Cc4ccc(OC)cc4)cc(C(=O)OC)n3)CC2)n1
InChIInChI=1S/C40H41N5O6/c1-48-35-13-9-29(10-14-35)5-7-31-23-33(42-37(25-31)39(46)50-3)27-44-19-17-41-18-20-45(22-21-44)28-34-24-32(26-38(43-34)40(47)51-4)8-6-30-11-15-36(49-2)16-12-30/h9-16,23-26,41H,17-22,27-28H2,1-4H3
InChIKeyVOUGSDUAWUKNMN-UHFFFAOYSA-N
MW687.80 g/mol
LogP3.77
Rot. Bonds8

About methyl 6-[[4-[[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-[[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 90296730) has the molecular formula C40H41N5O6 and a molecular weight of 687.80 g/mol. Its IUPAC name is methyl 6-[[4-[[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-[[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 CID90296730
Molecular FormulaC40H41N5O6
Molecular Weight687.80 g/mol
Exact Mass687.31
IUPAC Namemethyl 6-[[4-[[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(CN2CCNCCN(Cc3cc(C#Cc4ccc(OC)cc4)cc(C(=O)OC)n3)CC2)n1
InChIInChI=1S/C40H41N5O6/c1-48-35-13-9-29(10-14-35)5-7-31-23-33(42-37(25-31)39(46)50-3)27-44-19-17-41-18-20-45(22-21-44)28-34-24-32(26-38(43-34)40(47)51-4)8-6-30-11-15-36(49-2)16-12-30/h9-16,23-26,41H,17-22,27-28H2,1-4H3
InChIKeyVOUGSDUAWUKNMN-UHFFFAOYSA-N
XLogP3.77
TPSA115.35 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.80
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl 6-[[4-[[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-[[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-[[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 90296730) is methyl 6-[[4-[[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-[[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-[[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(CN2CCNCCN(Cc3cc(C#Cc4ccc(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]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylate?
The InChIKey is VOUGSDUAWUKNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41N5O6/c1-48-35-13-9-29(10-14-35)5-7-31-23-33(42-37(25-31)39(46)50-3)27-44-19-17-41-18-20-45(22-21-44)28-34-24-32(26-38(43-34)40(47)51-4)8-6-30-11-15-36(49-2)16-12-30/h9-16,23-26,41H,17-22,27-28H2,1-4H3.
What are the key properties of methyl 6-[[4-[[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-[[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 687.80 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 11 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]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylate is sourced from PubChem (CID 90296730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).