3-phenyl-N-(4-phenyl-1-bicyclo[2.2.2]octanyl)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanamide

C66H58N6O — CID 130431894

IUPAC3-phenyl-N-(4-phenyl-1-bicyclo[2.2.2]octanyl)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanamide
SMILESO=C(CC(c1ccccc1)c1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1)NC12CCC(c3ccccc3)(CC1)CC2
InChIInChI=1S/C66H58N6O/c73-60(69-64-44-41-63(42-45-64,43-46-64)50-27-11-2-12-28-50)48-57(49-25-9-1-10-26-49)58-47-59(68-65(51-29-13-3-14-30-51,52-31-15-4-16-32-52)53-33-17-5-18-34-53)67-62-61(58)70-71-72(62)66(54-35-19-6-20-36-54,55-37-21-7-22-38-55)56-39-23-8-24-40-56/h1-40,47,57H,41-46,48H2,(H,67,68)(H,69,73)
InChIKeySANOGCSENQPHBE-UHFFFAOYSA-N
MW951.23 g/mol
LogP13.75
Rot. Bonds15

About 3-phenyl-N-(4-phenyl-1-bicyclo[2.2.2]octanyl)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanamide

3-phenyl-N-(4-phenyl-1-bicyclo[2.2.2]octanyl)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanamide (PubChem CID 130431894) has the molecular formula C66H58N6O and a molecular weight of 951.23 g/mol. Its IUPAC name is 3-phenyl-N-(4-phenyl-1-bicyclo[2.2.2]octanyl)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanamide.

Molecular Properties

Compound Name3-phenyl-N-(4-phenyl-1-bicyclo[2.2.2]octanyl)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanamide
PubChem CID130431894
Molecular FormulaC66H58N6O
Molecular Weight951.23 g/mol
Exact Mass950.47
IUPAC Name3-phenyl-N-(4-phenyl-1-bicyclo[2.2.2]octanyl)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanamide
SMILESO=C(CC(c1ccccc1)c1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1)NC12CCC(c3ccccc3)(CC1)CC2
InChIInChI=1S/C66H58N6O/c73-60(69-64-44-41-63(42-45-64,43-46-64)50-27-11-2-12-28-50)48-57(49-25-9-1-10-26-49)58-47-59(68-65(51-29-13-3-14-30-51,52-31-15-4-16-32-52)53-33-17-5-18-34-53)67-62-61(58)70-71-72(62)66(54-35-19-6-20-36-54,55-37-21-7-22-38-55)56-39-23-8-24-40-56/h1-40,47,57H,41-46,48H2,(H,67,68)(H,69,73)
InChIKeySANOGCSENQPHBE-UHFFFAOYSA-N
XLogP13.75
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.23
LogP ≤ 513.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-{(1R)-1-phenyl-3-[(4-phenylbicyclo[2.2.2]octan-1-yl)amino]propyl}-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
CID 154702630
N-(2-Phenylethyl)-4-({[1,2,3,4]tetrazolo[1,5-A]quinoxalin-4-YL}amino)benzamide
CID 15990278
7-[(1R)-3-[2-fluoroethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 145371869
7-[(1R)-3-[methyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 162664454
N-Phenyl-3-{3,4,6-trimethyl-1-phenyl-1H-pyrazolo[3,4-B]pyridin-5-YL}propanamide
CID 16012538
N-(2-Phenylpropyl)-4-({[1,2,3,4]tetrazolo[1,5-A]quinoxalin-4-YL}amino)benzamide
CID 15990203
N-[2-(4-Methylphenyl)ethyl]-4-({[1,2,3,4]tetrazolo[1,5-A]quinoxalin-4-YL}amino)benzamide
CID 15990020
4-[6-[4-(1-Aminocyclobutyl)phenyl]-2-methyl-7-phenylimidazo[1,2-b]pyridazin-3-yl]benzamide
CID 56645387
US11059818, Example 35
CID 162533926
3-{6-[4-(1-Amino-cyclobutyl)-phenyl]-2-methyl-7-phenyl-imidazo[1,2-b]pyridazin-3-yl}-benzamide
CID 56645180
N-[p-(3-methyl-1,2,3a,4-tetraaza-5-indenyl)phenyl](R)-2-phenylbutyramide
CID 7532383
7-[(Z)-3-bromo-1-iodoprop-1-enyl]-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine
CID 138712598

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-(4-phenyl-1-bicyclo[2.2.2]octanyl)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanamide?
The IUPAC name of 3-phenyl-N-(4-phenyl-1-bicyclo[2.2.2]octanyl)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanamide (CID 130431894) is 3-phenyl-N-(4-phenyl-1-bicyclo[2.2.2]octanyl)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanamide.
What is the SMILES notation for 3-phenyl-N-(4-phenyl-1-bicyclo[2.2.2]octanyl)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanamide?
The canonical SMILES for 3-phenyl-N-(4-phenyl-1-bicyclo[2.2.2]octanyl)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanamide is O=C(CC(c1ccccc1)c1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1)NC12CCC(c3ccccc3)(CC1)CC2.
What is the InChIKey of 3-phenyl-N-(4-phenyl-1-bicyclo[2.2.2]octanyl)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanamide?
The InChIKey is SANOGCSENQPHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H58N6O/c73-60(69-64-44-41-63(42-45-64,43-46-64)50-27-11-2-12-28-50)48-57(49-25-9-1-10-26-49)58-47-59(68-65(51-29-13-3-14-30-51,52-31-15-4-16-32-52)53-33-17-5-18-34-53)67-62-61(58)70-71-72(62)66(54-35-19-6-20-36-54,55-37-21-7-22-38-55)56-39-23-8-24-40-56/h1-40,47,57H,41-46,48H2,(H,67,68)(H,69,73).
What are the key properties of 3-phenyl-N-(4-phenyl-1-bicyclo[2.2.2]octanyl)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanamide?
3-phenyl-N-(4-phenyl-1-bicyclo[2.2.2]octanyl)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanamide has a molecular weight of 951.23 g/mol, XLogP of 13.75, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-(4-phenyl-1-bicyclo[2.2.2]octanyl)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanamide is sourced from PubChem (CID 130431894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).