tert-butyl 4,7-bis[[6-methoxycarbonyl-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonane-1-carboxylate

C45H49N5O8 — CID 90296791

IUPACtert-butyl 4,7-bis[[6-methoxycarbonyl-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonane-1-carboxylate
SMILESCOC(=O)c1cc(C#Cc2ccc(OC)cc2)cc(CN2CCN(Cc3cc(C#Cc4ccc(OC)cc4)cc(C(=O)OC)n3)CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C45H49N5O8/c1-45(2,3)58-44(53)50-24-22-48(30-36-26-34(28-40(46-36)42(51)56-6)10-8-32-12-16-38(54-4)17-13-32)20-21-49(23-25-50)31-37-27-35(29-41(47-37)43(52)57-7)11-9-33-14-18-39(55-5)19-15-33/h12-19,26-29H,20-25,30-31H2,1-7H3
InChIKeyWRPAPTDYWNEXQY-UHFFFAOYSA-N
MW787.91 g/mol
LogP5.42
Rot. Bonds8

About tert-butyl 4,7-bis[[6-methoxycarbonyl-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonane-1-carboxylate

tert-butyl 4,7-bis[[6-methoxycarbonyl-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonane-1-carboxylate (PubChem CID 90296791) has the molecular formula C45H49N5O8 and a molecular weight of 787.91 g/mol. Its IUPAC name is tert-butyl 4,7-bis[[6-methoxycarbonyl-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,7-bis[[6-methoxycarbonyl-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonane-1-carboxylate
PubChem CID90296791
Molecular FormulaC45H49N5O8
Molecular Weight787.91 g/mol
Exact Mass787.36
IUPAC Nametert-butyl 4,7-bis[[6-methoxycarbonyl-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonane-1-carboxylate
SMILESCOC(=O)c1cc(C#Cc2ccc(OC)cc2)cc(CN2CCN(Cc3cc(C#Cc4ccc(OC)cc4)cc(C(=O)OC)n3)CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C45H49N5O8/c1-45(2,3)58-44(53)50-24-22-48(30-36-26-34(28-40(46-36)42(51)56-6)10-8-32-12-16-38(54-4)17-13-32)20-21-49(23-25-50)31-37-27-35(29-41(47-37)43(52)57-7)11-9-33-14-18-39(55-5)19-15-33/h12-19,26-29H,20-25,30-31H2,1-7H3
InChIKeyWRPAPTDYWNEXQY-UHFFFAOYSA-N
XLogP5.42
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.91
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,7-bis[[6-methoxycarbonyl-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonane-1-carboxylate?
The IUPAC name of tert-butyl 4,7-bis[[6-methoxycarbonyl-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonane-1-carboxylate (CID 90296791) is tert-butyl 4,7-bis[[6-methoxycarbonyl-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonane-1-carboxylate.
What is the SMILES notation for tert-butyl 4,7-bis[[6-methoxycarbonyl-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonane-1-carboxylate?
The canonical SMILES for tert-butyl 4,7-bis[[6-methoxycarbonyl-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonane-1-carboxylate is COC(=O)c1cc(C#Cc2ccc(OC)cc2)cc(CN2CCN(Cc3cc(C#Cc4ccc(OC)cc4)cc(C(=O)OC)n3)CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 4,7-bis[[6-methoxycarbonyl-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonane-1-carboxylate?
The InChIKey is WRPAPTDYWNEXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49N5O8/c1-45(2,3)58-44(53)50-24-22-48(30-36-26-34(28-40(46-36)42(51)56-6)10-8-32-12-16-38(54-4)17-13-32)20-21-49(23-25-50)31-37-27-35(29-41(47-37)43(52)57-7)11-9-33-14-18-39(55-5)19-15-33/h12-19,26-29H,20-25,30-31H2,1-7H3.
What are the key properties of tert-butyl 4,7-bis[[6-methoxycarbonyl-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonane-1-carboxylate?
tert-butyl 4,7-bis[[6-methoxycarbonyl-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonane-1-carboxylate has a molecular weight of 787.91 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,7-bis[[6-methoxycarbonyl-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonane-1-carboxylate is sourced from PubChem (CID 90296791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).