(3R)-3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenyl-N-(4-phenyl-1-bicyclo[2.2.2]octanyl)propanamide

C28H30N6O — CID 130450946

IUPAC(3R)-3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenyl-N-(4-phenyl-1-bicyclo[2.2.2]octanyl)propanamide
SMILESNc1cc([C@H](CC(=O)NC23CCC(c4ccccc4)(CC2)CC3)c2ccccc2)c2n[nH]nc2n1
InChIInChI=1S/C28H30N6O/c29-23-17-22(25-26(30-23)33-34-32-25)21(19-7-3-1-4-8-19)18-24(35)31-28-14-11-27(12-15-28,13-16-28)20-9-5-2-6-10-20/h1-10,17,21H,11-16,18H2,(H,31,35)(H3,29,30,32,33,34)/t21-,27?,28?/m1/s1
InChIKeyCKGRRUNCCXQNJT-YMDIGOJVSA-N
MW466.59 g/mol
LogP4.62
Rot. Bonds6

About (3R)-3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenyl-N-(4-phenyl-1-bicyclo[2.2.2]octanyl)propanamide

(3R)-3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenyl-N-(4-phenyl-1-bicyclo[2.2.2]octanyl)propanamide (PubChem CID 130450946) has the molecular formula C28H30N6O and a molecular weight of 466.59 g/mol. Its IUPAC name is (3R)-3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenyl-N-(4-phenyl-1-bicyclo[2.2.2]octanyl)propanamide.

Molecular Properties

Compound Name(3R)-3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenyl-N-(4-phenyl-1-bicyclo[2.2.2]octanyl)propanamide
PubChem CID130450946
Molecular FormulaC28H30N6O
Molecular Weight466.59 g/mol
Exact Mass466.25
IUPAC Name(3R)-3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenyl-N-(4-phenyl-1-bicyclo[2.2.2]octanyl)propanamide
SMILESNc1cc([C@H](CC(=O)NC23CCC(c4ccccc4)(CC2)CC3)c2ccccc2)c2n[nH]nc2n1
InChIInChI=1S/C28H30N6O/c29-23-17-22(25-26(30-23)33-34-32-25)21(19-7-3-1-4-8-19)18-24(35)31-28-14-11-27(12-15-28,13-16-28)20-9-5-2-6-10-20/h1-10,17,21H,11-16,18H2,(H,31,35)(H3,29,30,32,33,34)/t21-,27?,28?/m1/s1
InChIKeyCKGRRUNCCXQNJT-YMDIGOJVSA-N
XLogP4.62
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R)-3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenyl-N-(4-phenyl-1-bicyclo[2.2.2]octanyl)propanamide with MolForge

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Launch Full Analysis

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
7-{(1R)-1-phenyl-3-[(trans-4-phenylcyclohexyl)amino]propyl}-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
CID 130450939
7-[(1R)-1,2-diphenylethyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
CID 154702628
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)-1,4-diphenylbutyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 162659225
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-(2-Phenylpropyl)-4-({[1,2,3,4]tetrazolo[1,5-A]quinoxalin-4-YL}amino)benzamide
CID 15990203
7-(1,3-diphenylpropyl)-2H-triazolo[4,5-b]pyridin-5-amine
CID 145371646
US10214527, Example 46
CID 126650036
US10214527, Example 47
CID 126650349
US10214527, Example 39
CID 126677865
US11059818, Example 35
CID 162533926

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenyl-N-(4-phenyl-1-bicyclo[2.2.2]octanyl)propanamide?
The IUPAC name of (3R)-3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenyl-N-(4-phenyl-1-bicyclo[2.2.2]octanyl)propanamide (CID 130450946) is (3R)-3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenyl-N-(4-phenyl-1-bicyclo[2.2.2]octanyl)propanamide.
What is the SMILES notation for (3R)-3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenyl-N-(4-phenyl-1-bicyclo[2.2.2]octanyl)propanamide?
The canonical SMILES for (3R)-3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenyl-N-(4-phenyl-1-bicyclo[2.2.2]octanyl)propanamide is Nc1cc([C@H](CC(=O)NC23CCC(c4ccccc4)(CC2)CC3)c2ccccc2)c2n[nH]nc2n1.
What is the InChIKey of (3R)-3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenyl-N-(4-phenyl-1-bicyclo[2.2.2]octanyl)propanamide?
The InChIKey is CKGRRUNCCXQNJT-YMDIGOJVSA-N. The full InChI is InChI=1S/C28H30N6O/c29-23-17-22(25-26(30-23)33-34-32-25)21(19-7-3-1-4-8-19)18-24(35)31-28-14-11-27(12-15-28,13-16-28)20-9-5-2-6-10-20/h1-10,17,21H,11-16,18H2,(H,31,35)(H3,29,30,32,33,34)/t21-,27?,28?/m1/s1.
What are the key properties of (3R)-3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenyl-N-(4-phenyl-1-bicyclo[2.2.2]octanyl)propanamide?
(3R)-3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenyl-N-(4-phenyl-1-bicyclo[2.2.2]octanyl)propanamide has a molecular weight of 466.59 g/mol, XLogP of 4.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenyl-N-(4-phenyl-1-bicyclo[2.2.2]octanyl)propanamide is sourced from PubChem (CID 130450946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).