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

C28H32N6 — CID 154702630

IUPAC7-[(1R)-1-phenyl-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILESNc1cc([C@H](CCNC23CCC(c4ccccc4)(CC2)CC3)c2ccccc2)c2n[nH]nc2n1
InChIInChI=1S/C28H32N6/c29-24-19-23(25-26(31-24)33-34-32-25)22(20-7-3-1-4-8-20)11-18-30-28-15-12-27(13-16-28,14-17-28)21-9-5-2-6-10-21/h1-10,19,22,30H,11-18H2,(H3,29,31,32,33,34)/t22-,27?,28?/m1/s1
InChIKeyXBWRTBUYSVKILQ-BQEUZBSESA-N
MW452.61 g/mol
LogP5.09
Rot. Bonds7

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

7-[(1R)-1-phenyl-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine (PubChem CID 154702630) has the molecular formula C28H32N6 and a molecular weight of 452.61 g/mol. Its IUPAC name is 7-[(1R)-1-phenyl-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine.

Molecular Properties

Compound Name7-[(1R)-1-phenyl-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine
PubChem CID154702630
Molecular FormulaC28H32N6
Molecular Weight452.61 g/mol
Exact Mass452.27
IUPAC Name7-[(1R)-1-phenyl-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILESNc1cc([C@H](CCNC23CCC(c4ccccc4)(CC2)CC3)c2ccccc2)c2n[nH]nc2n1
InChIInChI=1S/C28H32N6/c29-24-19-23(25-26(31-24)33-34-32-25)22(20-7-3-1-4-8-20)11-18-30-28-15-12-27(13-16-28,14-17-28)21-9-5-2-6-10-21/h1-10,19,22,30H,11-18H2,(H3,29,31,32,33,34)/t22-,27?,28?/m1/s1
InChIKeyXBWRTBUYSVKILQ-BQEUZBSESA-N
XLogP5.09
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.61
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[(1R)-1-phenyl-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The IUPAC name of 7-[(1R)-1-phenyl-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine (CID 154702630) is 7-[(1R)-1-phenyl-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine.
What is the SMILES notation for 7-[(1R)-1-phenyl-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The canonical SMILES for 7-[(1R)-1-phenyl-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine is Nc1cc([C@H](CCNC23CCC(c4ccccc4)(CC2)CC3)c2ccccc2)c2n[nH]nc2n1.
What is the InChIKey of 7-[(1R)-1-phenyl-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The InChIKey is XBWRTBUYSVKILQ-BQEUZBSESA-N. The full InChI is InChI=1S/C28H32N6/c29-24-19-23(25-26(31-24)33-34-32-25)22(20-7-3-1-4-8-20)11-18-30-28-15-12-27(13-16-28,14-17-28)21-9-5-2-6-10-21/h1-10,19,22,30H,11-18H2,(H3,29,31,32,33,34)/t22-,27?,28?/m1/s1.
What are the key properties of 7-[(1R)-1-phenyl-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine?
7-[(1R)-1-phenyl-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine has a molecular weight of 452.61 g/mol, XLogP of 5.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R)-1-phenyl-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine is sourced from PubChem (CID 154702630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).