(2S)-4-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[(3-hydroxyphenyl)methyl]pyrazol-4-yl]propyl]amino]-1-phenylbicyclo[2.2.2]octan-2-ol

C32H36N8O2 — CID 130431230

About (2S)-4-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[(3-hydroxyphenyl)methyl]pyrazol-4-yl]propyl]amino]-1-phenylbicyclo[2.2.2]octan-2-ol

(2S)-4-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[(3-hydroxyphenyl)methyl]pyrazol-4-yl]propyl]amino]-1-phenylbicyclo[2.2.2]octan-2-ol (PubChem CID 130431230) has the molecular formula C32H36N8O2 and a molecular weight of 564.69 g/mol. Its IUPAC name is (2S)-4-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[(3-hydroxyphenyl)methyl]pyrazol-4-yl]propyl]amino]-1-phenylbicyclo[2.2.2]octan-2-ol.

Molecular Properties

• Compound Name: (2S)-4-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[(3-hydroxyphenyl)methyl]pyrazol-4-yl]propyl]amino]-1-phenylbicyclo[2.2.2]octan-2-ol
• PubChem CID: 130431230
• Molecular Formula: C32H36N8O2
• Molecular Weight: 564.69 g/mol
• Exact Mass: 564.30
• IUPAC Name: (2S)-4-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[(3-hydroxyphenyl)methyl]pyrazol-4-yl]propyl]amino]-1-phenylbicyclo[2.2.2]octan-2-ol
• SMILES: Nc1cc(C(CCNC23CCC(c4ccccc4)(CC2)[C@@H](O)C3)c2cnn(Cc3cccc(O)c3)c2)c2n[nH]nc2n1
• InChI: InChI=1S/C32H36N8O2/c33-28-16-26(29-30(36-28)38-39-37-29)25(22-18-35-40(20-22)19-21-5-4-8-24(41)15-21)9-14-34-31-10-12-32(13-11-31,27(42)17-31)23-6-2-1-3-7-23/h1-8,15-16,18,20,25,27,34,41-42H,9-14,17,19H2,(H3,33,36,37,38,39)/t25?,27-,31?,32?/m0/s1
• InChIKey: HGVJCKACBAUQKW-FHSOZRLXSA-N
• XLogP: 4.01
• TPSA: 150.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.69
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[(3-hydroxyphenyl)methyl]pyrazol-4-yl]propyl]amino]-1-phenylbicyclo[2.2.2]octan-2-ol?

The IUPAC name of (2S)-4-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[(3-hydroxyphenyl)methyl]pyrazol-4-yl]propyl]amino]-1-phenylbicyclo[2.2.2]octan-2-ol (CID 130431230) is (2S)-4-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[(3-hydroxyphenyl)methyl]pyrazol-4-yl]propyl]amino]-1-phenylbicyclo[2.2.2]octan-2-ol.

What is the SMILES notation for (2S)-4-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[(3-hydroxyphenyl)methyl]pyrazol-4-yl]propyl]amino]-1-phenylbicyclo[2.2.2]octan-2-ol?

The canonical SMILES for (2S)-4-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[(3-hydroxyphenyl)methyl]pyrazol-4-yl]propyl]amino]-1-phenylbicyclo[2.2.2]octan-2-ol is Nc1cc(C(CCNC23CCC(c4ccccc4)(CC2)[C@@H](O)C3)c2cnn(Cc3cccc(O)c3)c2)c2n[nH]nc2n1.

What is the InChIKey of (2S)-4-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[(3-hydroxyphenyl)methyl]pyrazol-4-yl]propyl]amino]-1-phenylbicyclo[2.2.2]octan-2-ol?

The InChIKey is HGVJCKACBAUQKW-FHSOZRLXSA-N. The full InChI is InChI=1S/C32H36N8O2/c33-28-16-26(29-30(36-28)38-39-37-29)25(22-18-35-40(20-22)19-21-5-4-8-24(41)15-21)9-14-34-31-10-12-32(13-11-31,27(42)17-31)23-6-2-1-3-7-23/h1-8,15-16,18,20,25,27,34,41-42H,9-14,17,19H2,(H3,33,36,37,38,39)/t25?,27-,31?,32?/m0/s1.

What are the key properties of (2S)-4-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[(3-hydroxyphenyl)methyl]pyrazol-4-yl]propyl]amino]-1-phenylbicyclo[2.2.2]octan-2-ol?

(2S)-4-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[(3-hydroxyphenyl)methyl]pyrazol-4-yl]propyl]amino]-1-phenylbicyclo[2.2.2]octan-2-ol has a molecular weight of 564.69 g/mol, XLogP of 4.01, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[(3-hydroxyphenyl)methyl]pyrazol-4-yl]propyl]amino]-1-phenylbicyclo[2.2.2]octan-2-ol is sourced from PubChem (CID 130431230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).