methyl 3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanoate

C53H43N5O2 — CID 155099256

IUPACmethyl 3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanoate
SMILESCOC(=O)CC(c1ccccc1)c1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C53H43N5O2/c1-60-49(59)38-46(39-23-9-2-10-24-39)47-37-48(55-52(40-25-11-3-12-26-40,41-27-13-4-14-28-41)42-29-15-5-16-30-42)54-51-50(47)56-57-58(51)53(43-31-17-6-18-32-43,44-33-19-7-20-34-44)45-35-21-8-22-36-45/h2-37,46H,38H2,1H3,(H,54,55)
InChIKeyOVABWGOTDZNTEK-UHFFFAOYSA-N
MW781.96 g/mol
LogP10.77
Rot. Bonds13

About methyl 3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanoate

methyl 3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanoate (PubChem CID 155099256) has the molecular formula C53H43N5O2 and a molecular weight of 781.96 g/mol. Its IUPAC name is methyl 3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanoate
PubChem CID155099256
Molecular FormulaC53H43N5O2
Molecular Weight781.96 g/mol
Exact Mass781.34
IUPAC Namemethyl 3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanoate
SMILESCOC(=O)CC(c1ccccc1)c1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C53H43N5O2/c1-60-49(59)38-46(39-23-9-2-10-24-39)47-37-48(55-52(40-25-11-3-12-26-40,41-27-13-4-14-28-41)42-29-15-5-16-30-42)54-51-50(47)56-57-58(51)53(43-31-17-6-18-32-43,44-33-19-7-20-34-44)45-35-21-8-22-36-45/h2-37,46H,38H2,1H3,(H,54,55)
InChIKeyOVABWGOTDZNTEK-UHFFFAOYSA-N
XLogP10.77
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.96
LogP ≤ 510.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanoate?
The IUPAC name of methyl 3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanoate (CID 155099256) is methyl 3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanoate.
What is the SMILES notation for methyl 3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanoate?
The canonical SMILES for methyl 3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanoate is COC(=O)CC(c1ccccc1)c1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanoate?
The InChIKey is OVABWGOTDZNTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H43N5O2/c1-60-49(59)38-46(39-23-9-2-10-24-39)47-37-48(55-52(40-25-11-3-12-26-40,41-27-13-4-14-28-41)42-29-15-5-16-30-42)54-51-50(47)56-57-58(51)53(43-31-17-6-18-32-43,44-33-19-7-20-34-44)45-35-21-8-22-36-45/h2-37,46H,38H2,1H3,(H,54,55).
What are the key properties of methyl 3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanoate?
methyl 3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanoate has a molecular weight of 781.96 g/mol, XLogP of 10.77, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanoate is sourced from PubChem (CID 155099256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).