7-[3-[(3-methoxy-4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine

C29H34N6O — CID 145371895

IUPAC7-[3-[(3-methoxy-4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILESCOC1CC2(NCCC(c3ccccc3)c3cc(N)nc4n[nH]nc34)CCC1(c1ccccc1)CC2
InChIInChI=1S/C29H34N6O/c1-36-24-19-28(13-15-29(24,16-14-28)21-10-6-3-7-11-21)31-17-12-22(20-8-4-2-5-9-20)23-18-25(30)32-27-26(23)33-35-34-27/h2-11,18,22,24,31H,12-17,19H2,1H3,(H3,30,32,33,34,35)
InChIKeyNDHOXMBROLUZEO-UHFFFAOYSA-N
MW482.63 g/mol
LogP4.72
Rot. Bonds8

About 7-[3-[(3-methoxy-4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine

7-[3-[(3-methoxy-4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine (PubChem CID 145371895) has the molecular formula C29H34N6O and a molecular weight of 482.63 g/mol. Its IUPAC name is 7-[3-[(3-methoxy-4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine.

Molecular Properties

Compound Name7-[3-[(3-methoxy-4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine
PubChem CID145371895
Molecular FormulaC29H34N6O
Molecular Weight482.63 g/mol
Exact Mass482.28
IUPAC Name7-[3-[(3-methoxy-4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILESCOC1CC2(NCCC(c3ccccc3)c3cc(N)nc4n[nH]nc34)CCC1(c1ccccc1)CC2
InChIInChI=1S/C29H34N6O/c1-36-24-19-28(13-15-29(24,16-14-28)21-10-6-3-7-11-21)31-17-12-22(20-8-4-2-5-9-20)23-18-25(30)32-27-26(23)33-35-34-27/h2-11,18,22,24,31H,12-17,19H2,1H3,(H3,30,32,33,34,35)
InChIKeyNDHOXMBROLUZEO-UHFFFAOYSA-N
XLogP4.72
TPSA101.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 7-[3-[(3-methoxy-4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine 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-[1-phenyl-3-[(1-phenyl-2-oxabicyclo[2.2.2]octan-4-yl)amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 155113178
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
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
7-[(1R)-3-[2,2-difluoroethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 155099305
7-[3-[2,2-difluoroethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 155099306
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

Frequently Asked Questions

What is the IUPAC name of 7-[3-[(3-methoxy-4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The IUPAC name of 7-[3-[(3-methoxy-4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine (CID 145371895) is 7-[3-[(3-methoxy-4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine.
What is the SMILES notation for 7-[3-[(3-methoxy-4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The canonical SMILES for 7-[3-[(3-methoxy-4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine is COC1CC2(NCCC(c3ccccc3)c3cc(N)nc4n[nH]nc34)CCC1(c1ccccc1)CC2.
What is the InChIKey of 7-[3-[(3-methoxy-4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The InChIKey is NDHOXMBROLUZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O/c1-36-24-19-28(13-15-29(24,16-14-28)21-10-6-3-7-11-21)31-17-12-22(20-8-4-2-5-9-20)23-18-25(30)32-27-26(23)33-35-34-27/h2-11,18,22,24,31H,12-17,19H2,1H3,(H3,30,32,33,34,35).
What are the key properties of 7-[3-[(3-methoxy-4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine?
7-[3-[(3-methoxy-4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine has a molecular weight of 482.63 g/mol, XLogP of 4.72, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[(3-methoxy-4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine is sourced from PubChem (CID 145371895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).