4-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenylpropyl]amino]-1-phenylbicyclo[2.2.2]octan-2-ol

C28H32N6O — CID 155099262

IUPAC4-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenylpropyl]amino]-1-phenylbicyclo[2.2.2]octan-2-ol
SMILESNc1cc(C(CCNC23CCC(c4ccccc4)(CC2)C(O)C3)c2ccccc2)c2n[nH]nc2n1
InChIInChI=1S/C28H32N6O/c29-24-17-22(25-26(31-24)33-34-32-25)21(19-7-3-1-4-8-19)11-16-30-27-12-14-28(15-13-27,23(35)18-27)20-9-5-2-6-10-20/h1-10,17,21,23,30,35H,11-16,18H2,(H3,29,31,32,33,34)
InChIKeyQQSZACFQSDDACQ-UHFFFAOYSA-N
MW468.61 g/mol
LogP4.06
Rot. Bonds7

About 4-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenylpropyl]amino]-1-phenylbicyclo[2.2.2]octan-2-ol

4-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenylpropyl]amino]-1-phenylbicyclo[2.2.2]octan-2-ol (PubChem CID 155099262) has the molecular formula C28H32N6O and a molecular weight of 468.61 g/mol. Its IUPAC name is 4-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenylpropyl]amino]-1-phenylbicyclo[2.2.2]octan-2-ol.

Molecular Properties

Compound Name4-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenylpropyl]amino]-1-phenylbicyclo[2.2.2]octan-2-ol
PubChem CID155099262
Molecular FormulaC28H32N6O
Molecular Weight468.61 g/mol
Exact Mass468.26
IUPAC Name4-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenylpropyl]amino]-1-phenylbicyclo[2.2.2]octan-2-ol
SMILESNc1cc(C(CCNC23CCC(c4ccccc4)(CC2)C(O)C3)c2ccccc2)c2n[nH]nc2n1
InChIInChI=1S/C28H32N6O/c29-24-17-22(25-26(31-24)33-34-32-25)21(19-7-3-1-4-8-19)11-16-30-27-12-14-28(15-13-27,23(35)18-27)20-9-5-2-6-10-20/h1-10,17,21,23,30,35H,11-16,18H2,(H3,29,31,32,33,34)
InChIKeyQQSZACFQSDDACQ-UHFFFAOYSA-N
XLogP4.06
TPSA112.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.61
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenylpropyl]amino]-1-phenylbicyclo[2.2.2]octan-2-ol with MolForge

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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
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
1-[(4R)-4-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-4-phenylbutyl]-4-[3-(trifluoromethyl)phenyl]piperidin-3-ol
CID 155099251
1-[4-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-4-phenylbutyl]-4-[3-(trifluoromethyl)phenyl]piperidin-3-ol
CID 155099252
7-[3-[2-fluoroethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 155099269
3-[[(3R)-3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenylpropyl]-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1,1,1-trifluoropropan-2-ol
CID 155099284
3-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenylpropyl]-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1,1,1-trifluoropropan-2-ol
CID 155099285
3-[[3-(4-Tert-butylphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]adamantan-1-ol
CID 69581061
7-[1-phenyl-3-(4-phenylcyclohexyl)oxypropyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 130431768
3-Phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propan-1-ol
CID 130431777
7-[(Z)-1-phenyl-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]prop-1-enyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 130431806

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenylpropyl]amino]-1-phenylbicyclo[2.2.2]octan-2-ol?
The IUPAC name of 4-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenylpropyl]amino]-1-phenylbicyclo[2.2.2]octan-2-ol (CID 155099262) is 4-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenylpropyl]amino]-1-phenylbicyclo[2.2.2]octan-2-ol.
What is the SMILES notation for 4-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenylpropyl]amino]-1-phenylbicyclo[2.2.2]octan-2-ol?
The canonical SMILES for 4-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenylpropyl]amino]-1-phenylbicyclo[2.2.2]octan-2-ol is Nc1cc(C(CCNC23CCC(c4ccccc4)(CC2)C(O)C3)c2ccccc2)c2n[nH]nc2n1.
What is the InChIKey of 4-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenylpropyl]amino]-1-phenylbicyclo[2.2.2]octan-2-ol?
The InChIKey is QQSZACFQSDDACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O/c29-24-17-22(25-26(31-24)33-34-32-25)21(19-7-3-1-4-8-19)11-16-30-27-12-14-28(15-13-27,23(35)18-27)20-9-5-2-6-10-20/h1-10,17,21,23,30,35H,11-16,18H2,(H3,29,31,32,33,34).
What are the key properties of 4-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenylpropyl]amino]-1-phenylbicyclo[2.2.2]octan-2-ol?
4-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenylpropyl]amino]-1-phenylbicyclo[2.2.2]octan-2-ol has a molecular weight of 468.61 g/mol, XLogP of 4.06, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenylpropyl]amino]-1-phenylbicyclo[2.2.2]octan-2-ol is sourced from PubChem (CID 155099262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).