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

C53H43N5O2 — CID 130450644

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

methyl (3R)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanoate (PubChem CID 130450644) has the molecular formula C53H43N5O2 and a molecular weight of 781.96 g/mol. Its IUPAC name is methyl (3R)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanoate.

Molecular Properties

• Compound Name: methyl (3R)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanoate
• PubChem CID: 130450644
• Molecular Formula: C53H43N5O2
• Molecular Weight: 781.96 g/mol
• Exact Mass: 781.34
• IUPAC Name: methyl (3R)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanoate
• SMILES: COC(=O)C[C@H](c1ccccc1)c1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: 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)/t46-/m1/s1
• InChIKey: OVABWGOTDZNTEK-YACUFSJGSA-N
• XLogP: 10.77
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.96
LogP ≤ 5	10.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanoate?

The IUPAC name of methyl (3R)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanoate (CID 130450644) is methyl (3R)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanoate.

What is the SMILES notation for methyl (3R)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanoate?

The canonical SMILES for methyl (3R)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanoate is COC(=O)C[C@H](c1ccccc1)c1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of methyl (3R)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanoate?

The InChIKey is OVABWGOTDZNTEK-YACUFSJGSA-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)/t46-/m1/s1.

What are the key properties of methyl (3R)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanoate?

methyl (3R)-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 (3R)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanoate is sourced from PubChem (CID 130450644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).