3-[1-(5-amino-2,3-dihydro-1H-triazolo[4,5-b]pyridin-7-yl)-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]benzonitrile

C29H33N7 — CID 130450935

IUPAC3-[1-(5-amino-2,3-dihydro-1H-triazolo[4,5-b]pyridin-7-yl)-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]benzonitrile
SMILESN#Cc1cccc(C(CCNC23CCC(c4ccccc4)(CC2)CC3)c2cc(N)nc3c2NNN3)c1
InChIInChI=1S/C29H33N7/c30-19-20-5-4-6-21(17-20)23(24-18-25(31)33-27-26(24)34-36-35-27)9-16-32-29-13-10-28(11-14-29,12-15-29)22-7-2-1-3-8-22/h1-8,17-18,23,32,34,36H,9-16H2,(H3,31,33,35)
InChIKeyUIYQTRMNWBOINZ-UHFFFAOYSA-N
MW479.63 g/mol
LogP4.95
Rot. Bonds7

About 3-[1-(5-amino-2,3-dihydro-1H-triazolo[4,5-b]pyridin-7-yl)-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]benzonitrile

3-[1-(5-amino-2,3-dihydro-1H-triazolo[4,5-b]pyridin-7-yl)-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]benzonitrile (PubChem CID 130450935) has the molecular formula C29H33N7 and a molecular weight of 479.63 g/mol. Its IUPAC name is 3-[1-(5-amino-2,3-dihydro-1H-triazolo[4,5-b]pyridin-7-yl)-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]benzonitrile.

Molecular Properties

Compound Name3-[1-(5-amino-2,3-dihydro-1H-triazolo[4,5-b]pyridin-7-yl)-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]benzonitrile
PubChem CID130450935
Molecular FormulaC29H33N7
Molecular Weight479.63 g/mol
Exact Mass479.28
IUPAC Name3-[1-(5-amino-2,3-dihydro-1H-triazolo[4,5-b]pyridin-7-yl)-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]benzonitrile
SMILESN#Cc1cccc(C(CCNC23CCC(c4ccccc4)(CC2)CC3)c2cc(N)nc3c2NNN3)c1
InChIInChI=1S/C29H33N7/c30-19-20-5-4-6-21(17-20)23(24-18-25(31)33-27-26(24)34-36-35-27)9-16-32-29-13-10-28(11-14-29,12-15-29)22-7-2-1-3-8-22/h1-8,17-18,23,32,34,36H,9-16H2,(H3,31,33,35)
InChIKeyUIYQTRMNWBOINZ-UHFFFAOYSA-N
XLogP4.95
TPSA110.82 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 54.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 3-[1-(5-amino-2,3-dihydro-1H-triazolo[4,5-b]pyridin-7-yl)-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]benzonitrile 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-[[3-(3-fluorophenyl)phenyl]methyl]-2,3-dihydro-1H-triazolo[4,5-b]pyridin-5-amine
CID 126678950
4-[3-[2,2-Difluoroethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-6-hydrazinylpyridine-2,5-diamine
CID 145371760
6-Hydrazinyl-4-[1-phenyl-3-[[4-phenyl-1-(trifluoromethyl)cyclohexyl]amino]propyl]pyridine-2,5-diamine
CID 145371873
4-[3-[[4-(4-Fluorophenyl)cyclohexyl]amino]-1-phenylpropyl]-6-hydrazinylpyridine-2,5-diamine
CID 145371933
7-[(4-phenylphenyl)methyl]-2,3-dihydro-1H-triazolo[4,5-b]pyridin-5-amine
CID 126677807
7-[(3-benzylphenyl)methyl]-2,3-dihydro-1H-triazolo[4,5-b]pyridin-5-amine
CID 126679197
3-[(5-amino-2,3-dihydro-1H-triazolo[4,5-b]pyridin-7-yl)methyl]benzonitrile
CID 126679212
3-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]benzonitrile
CID 130431880
7-[1-phenyl-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 130431884
6-[amino(trityl)amino]-4-[(Z)-3-[[4-(3-methylphenyl)-1-bicyclo[2.2.2]octanyl]amino]-1-phenylprop-1-enyl]-2-N-tritylpyridine-2,5-diamine
CID 130450617
1-Phenyl-4-[[3-phenyl-3-(2,3,6-triamino-4-pyridinyl)propyl]amino]cyclohexane-1-carbonitrile
CID 130450706

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-amino-2,3-dihydro-1H-triazolo[4,5-b]pyridin-7-yl)-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]benzonitrile?
The IUPAC name of 3-[1-(5-amino-2,3-dihydro-1H-triazolo[4,5-b]pyridin-7-yl)-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]benzonitrile (CID 130450935) is 3-[1-(5-amino-2,3-dihydro-1H-triazolo[4,5-b]pyridin-7-yl)-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]benzonitrile.
What is the SMILES notation for 3-[1-(5-amino-2,3-dihydro-1H-triazolo[4,5-b]pyridin-7-yl)-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]benzonitrile?
The canonical SMILES for 3-[1-(5-amino-2,3-dihydro-1H-triazolo[4,5-b]pyridin-7-yl)-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]benzonitrile is N#Cc1cccc(C(CCNC23CCC(c4ccccc4)(CC2)CC3)c2cc(N)nc3c2NNN3)c1.
What is the InChIKey of 3-[1-(5-amino-2,3-dihydro-1H-triazolo[4,5-b]pyridin-7-yl)-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]benzonitrile?
The InChIKey is UIYQTRMNWBOINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7/c30-19-20-5-4-6-21(17-20)23(24-18-25(31)33-27-26(24)34-36-35-27)9-16-32-29-13-10-28(11-14-29,12-15-29)22-7-2-1-3-8-22/h1-8,17-18,23,32,34,36H,9-16H2,(H3,31,33,35).
What are the key properties of 3-[1-(5-amino-2,3-dihydro-1H-triazolo[4,5-b]pyridin-7-yl)-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]benzonitrile?
3-[1-(5-amino-2,3-dihydro-1H-triazolo[4,5-b]pyridin-7-yl)-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]benzonitrile has a molecular weight of 479.63 g/mol, XLogP of 4.95, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-amino-2,3-dihydro-1H-triazolo[4,5-b]pyridin-7-yl)-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]benzonitrile is sourced from PubChem (CID 130450935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).