methyl 4-cyano-2-[1-[2-[4-[4-cyano-2-[1-[6-methoxy-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxypyridine-3-carbonyl]oxy-5-methyl-1,2,4-oxadiazol-4-ium-3-yl]-6-fluorobenzoyl]-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate

C46H42FN12O10+ — CID 123617128

IUPACmethyl 4-cyano-2-[1-[2-[4-[4-cyano-2-[1-[6-methoxy-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxypyridine-3-carbonyl]oxy-5-methyl-1,2,4-oxadiazol-4-ium-3-yl]-6-fluorobenzoyl]-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate
SMILESCOC(=O)c1c(C#N)ccnc1OC1CCC(C)N(C(=O)c2c(F)cccc2-c2noc(C)[n+]2OC(=O)c2c(C#N)ccnc2OC2CCC(C)N(C(=O)c3ccc(OC)nc3-n3nccn3)C2)C1
InChIInChI=1S/C46H42FN12O10/c1-25-9-11-30(23-56(25)43(60)33-13-14-35(64-4)54-39(33)59-52-19-20-53-59)67-42-37(29(22-49)16-18-51-42)46(63)69-58-27(3)68-55-40(58)32-7-6-8-34(47)38(32)44(61)57-24-31(12-10-26(57)2)66-41-36(45(62)65-5)28(21-48)15-17-50-41/h6-8,13-20,25-26,30-31H,9-12,23-24H2,1-5H3/q+1
InChIKeyDWVKZBANWXWJTB-UHFFFAOYSA-N
MW941.91 g/mol
LogP3.79
Rot. Bonds12

About methyl 4-cyano-2-[1-[2-[4-[4-cyano-2-[1-[6-methoxy-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxypyridine-3-carbonyl]oxy-5-methyl-1,2,4-oxadiazol-4-ium-3-yl]-6-fluorobenzoyl]-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate

methyl 4-cyano-2-[1-[2-[4-[4-cyano-2-[1-[6-methoxy-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxypyridine-3-carbonyl]oxy-5-methyl-1,2,4-oxadiazol-4-ium-3-yl]-6-fluorobenzoyl]-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate (PubChem CID 123617128) has the molecular formula C46H42FN12O10+ and a molecular weight of 941.91 g/mol. Its IUPAC name is methyl 4-cyano-2-[1-[2-[4-[4-cyano-2-[1-[6-methoxy-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxypyridine-3-carbonyl]oxy-5-methyl-1,2,4-oxadiazol-4-ium-3-yl]-6-fluorobenzoyl]-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyano-2-[1-[2-[4-[4-cyano-2-[1-[6-methoxy-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxypyridine-3-carbonyl]oxy-5-methyl-1,2,4-oxadiazol-4-ium-3-yl]-6-fluorobenzoyl]-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate
PubChem CID123617128
Molecular FormulaC46H42FN12O10+
Molecular Weight941.91 g/mol
Exact Mass941.31
IUPAC Namemethyl 4-cyano-2-[1-[2-[4-[4-cyano-2-[1-[6-methoxy-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxypyridine-3-carbonyl]oxy-5-methyl-1,2,4-oxadiazol-4-ium-3-yl]-6-fluorobenzoyl]-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate
SMILESCOC(=O)c1c(C#N)ccnc1OC1CCC(C)N(C(=O)c2c(F)cccc2-c2noc(C)[n+]2OC(=O)c2c(C#N)ccnc2OC2CCC(C)N(C(=O)c3ccc(OC)nc3-n3nccn3)C2)C1
InChIInChI=1S/C46H42FN12O10/c1-25-9-11-30(23-56(25)43(60)33-13-14-35(64-4)54-39(33)59-52-19-20-53-59)67-42-37(29(22-49)16-18-51-42)46(63)69-58-27(3)68-55-40(58)32-7-6-8-34(47)38(32)44(61)57-24-31(12-10-26(57)2)66-41-36(45(62)65-5)28(21-48)15-17-50-41/h6-8,13-20,25-26,30-31H,9-12,23-24H2,1-5H3/q+1
InChIKeyDWVKZBANWXWJTB-UHFFFAOYSA-N
XLogP3.79
TPSA267.78 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.91
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl 4-cyano-2-[1-[2-[4-[4-cyano-2-[1-[6-methoxy-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxypyridine-3-carbonyl]oxy-5-methyl-1,2,4-oxadiazol-4-ium-3-yl]-6-fluorobenzoyl]-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-2-[1-[2-[4-[4-cyano-2-[1-[6-methoxy-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxypyridine-3-carbonyl]oxy-5-methyl-1,2,4-oxadiazol-4-ium-3-yl]-6-fluorobenzoyl]-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate?
The IUPAC name of methyl 4-cyano-2-[1-[2-[4-[4-cyano-2-[1-[6-methoxy-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxypyridine-3-carbonyl]oxy-5-methyl-1,2,4-oxadiazol-4-ium-3-yl]-6-fluorobenzoyl]-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate (CID 123617128) is methyl 4-cyano-2-[1-[2-[4-[4-cyano-2-[1-[6-methoxy-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxypyridine-3-carbonyl]oxy-5-methyl-1,2,4-oxadiazol-4-ium-3-yl]-6-fluorobenzoyl]-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate.
What is the SMILES notation for methyl 4-cyano-2-[1-[2-[4-[4-cyano-2-[1-[6-methoxy-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxypyridine-3-carbonyl]oxy-5-methyl-1,2,4-oxadiazol-4-ium-3-yl]-6-fluorobenzoyl]-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate?
The canonical SMILES for methyl 4-cyano-2-[1-[2-[4-[4-cyano-2-[1-[6-methoxy-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxypyridine-3-carbonyl]oxy-5-methyl-1,2,4-oxadiazol-4-ium-3-yl]-6-fluorobenzoyl]-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate is COC(=O)c1c(C#N)ccnc1OC1CCC(C)N(C(=O)c2c(F)cccc2-c2noc(C)[n+]2OC(=O)c2c(C#N)ccnc2OC2CCC(C)N(C(=O)c3ccc(OC)nc3-n3nccn3)C2)C1.
What is the InChIKey of methyl 4-cyano-2-[1-[2-[4-[4-cyano-2-[1-[6-methoxy-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxypyridine-3-carbonyl]oxy-5-methyl-1,2,4-oxadiazol-4-ium-3-yl]-6-fluorobenzoyl]-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate?
The InChIKey is DWVKZBANWXWJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42FN12O10/c1-25-9-11-30(23-56(25)43(60)33-13-14-35(64-4)54-39(33)59-52-19-20-53-59)67-42-37(29(22-49)16-18-51-42)46(63)69-58-27(3)68-55-40(58)32-7-6-8-34(47)38(32)44(61)57-24-31(12-10-26(57)2)66-41-36(45(62)65-5)28(21-48)15-17-50-41/h6-8,13-20,25-26,30-31H,9-12,23-24H2,1-5H3/q+1.
What are the key properties of methyl 4-cyano-2-[1-[2-[4-[4-cyano-2-[1-[6-methoxy-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxypyridine-3-carbonyl]oxy-5-methyl-1,2,4-oxadiazol-4-ium-3-yl]-6-fluorobenzoyl]-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate?
methyl 4-cyano-2-[1-[2-[4-[4-cyano-2-[1-[6-methoxy-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxypyridine-3-carbonyl]oxy-5-methyl-1,2,4-oxadiazol-4-ium-3-yl]-6-fluorobenzoyl]-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate has a molecular weight of 941.91 g/mol, XLogP of 3.79, 12 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-2-[1-[2-[4-[4-cyano-2-[1-[6-methoxy-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxypyridine-3-carbonyl]oxy-5-methyl-1,2,4-oxadiazol-4-ium-3-yl]-6-fluorobenzoyl]-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate is sourced from PubChem (CID 123617128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).