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

C33H38N8O2 — CID 155120680

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

(2R)-4-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[2-(3-hydroxyphenyl)ethyl]pyrazol-3-yl]propyl]amino]-1-phenylbicyclo[2.2.2]octan-2-ol (PubChem CID 155120680) has the molecular formula C33H38N8O2 and a molecular weight of 578.72 g/mol. Its IUPAC name is (2R)-4-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[2-(3-hydroxyphenyl)ethyl]pyrazol-3-yl]propyl]amino]-1-phenylbicyclo[2.2.2]octan-2-ol.

Molecular Properties

• Compound Name: (2R)-4-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[2-(3-hydroxyphenyl)ethyl]pyrazol-3-yl]propyl]amino]-1-phenylbicyclo[2.2.2]octan-2-ol
• PubChem CID: 155120680
• Molecular Formula: C33H38N8O2
• Molecular Weight: 578.72 g/mol
• Exact Mass: 578.31
• IUPAC Name: (2R)-4-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[2-(3-hydroxyphenyl)ethyl]pyrazol-3-yl]propyl]amino]-1-phenylbicyclo[2.2.2]octan-2-ol
• SMILES: Nc1cc(C(CCNC23CCC(c4ccccc4)(CC2)[C@H](O)C3)c2ccn(CCc3cccc(O)c3)n2)c2n[nH]nc2n1
• InChI: InChI=1S/C33H38N8O2/c34-29-20-26(30-31(36-29)38-40-37-30)25(27-11-18-41(39-27)17-10-22-5-4-8-24(42)19-22)9-16-35-32-12-14-33(15-13-32,28(43)21-32)23-6-2-1-3-7-23/h1-8,11,18-20,25,28,35,42-43H,9-10,12-17,21H2,(H3,34,36,37,38,40)/t25?,28-,32?,33?/m1/s1
• InChIKey: SHINZIHSTQIJTL-HMWCFRPGSA-N
• XLogP: 4.21
• TPSA: 150.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.72
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2R)-4-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[2-(3-hydroxyphenyl)ethyl]pyrazol-3-yl]propyl]amino]-1-phenylbicyclo[2.2.2]octan-2-ol (CID 155120680) is (2R)-4-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[2-(3-hydroxyphenyl)ethyl]pyrazol-3-yl]propyl]amino]-1-phenylbicyclo[2.2.2]octan-2-ol.

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

The canonical SMILES for (2R)-4-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[2-(3-hydroxyphenyl)ethyl]pyrazol-3-yl]propyl]amino]-1-phenylbicyclo[2.2.2]octan-2-ol is Nc1cc(C(CCNC23CCC(c4ccccc4)(CC2)[C@H](O)C3)c2ccn(CCc3cccc(O)c3)n2)c2n[nH]nc2n1.

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

The InChIKey is SHINZIHSTQIJTL-HMWCFRPGSA-N. The full InChI is InChI=1S/C33H38N8O2/c34-29-20-26(30-31(36-29)38-40-37-30)25(27-11-18-41(39-27)17-10-22-5-4-8-24(42)19-22)9-16-35-32-12-14-33(15-13-32,28(43)21-32)23-6-2-1-3-7-23/h1-8,11,18-20,25,28,35,42-43H,9-10,12-17,21H2,(H3,34,36,37,38,40)/t25?,28-,32?,33?/m1/s1.

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

(2R)-4-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[2-(3-hydroxyphenyl)ethyl]pyrazol-3-yl]propyl]amino]-1-phenylbicyclo[2.2.2]octan-2-ol has a molecular weight of 578.72 g/mol, XLogP of 4.21, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[2-(3-hydroxyphenyl)ethyl]pyrazol-3-yl]propyl]amino]-1-phenylbicyclo[2.2.2]octan-2-ol is sourced from PubChem (CID 155120680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).