2-[5-ethyl-6-[4-[2-methoxy-4-oxo-5-(oxolan-3-yl)-1H-pyridine-3-carbonyl]piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide

C38H47N9O7 — CID 176509653

About 2-[5-ethyl-6-[4-[2-methoxy-4-oxo-5-(oxolan-3-yl)-1H-pyridine-3-carbonyl]piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide

2-[5-ethyl-6-[4-[2-methoxy-4-oxo-5-(oxolan-3-yl)-1H-pyridine-3-carbonyl]piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide (PubChem CID 176509653) has the molecular formula C38H47N9O7 and a molecular weight of 741.85 g/mol. Its IUPAC name is 2-[5-ethyl-6-[4-[2-methoxy-4-oxo-5-(oxolan-3-yl)-1H-pyridine-3-carbonyl]piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-ethyl-6-[4-[2-methoxy-4-oxo-5-(oxolan-3-yl)-1H-pyridine-3-carbonyl]piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide
• PubChem CID: 176509653
• Molecular Formula: C38H47N9O7
• Molecular Weight: 741.85 g/mol
• Exact Mass: 741.36
• IUPAC Name: 2-[5-ethyl-6-[4-[2-methoxy-4-oxo-5-(oxolan-3-yl)-1H-pyridine-3-carbonyl]piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide
• SMILES: CCc1c(N2CCN(C(=O)c3c(OC)[nH]cc(C4CCOC4)c3=O)CC2)c(=O)c2nn(-c3ccnc(OC)c3)nc2n1CC(=O)NC12CC(C(C)C)(C1)C2
• InChI: InChI=1S/C38H47N9O7/c1-6-26-31(44-10-12-45(13-11-44)36(51)29-32(49)25(16-40-35(29)53-5)23-8-14-54-18-23)33(50)30-34(43-47(42-30)24-7-9-39-28(15-24)52-4)46(26)17-27(48)41-38-19-37(20-38,21-38)22(2)3/h7,9,15-16,22-23H,6,8,10-14,17-21H2,1-5H3,(H,40,49)(H,41,48)
• InChIKey: ZDAXHADCCMNXLD-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 178.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.85
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-6-[4-[2-methoxy-4-oxo-5-(oxolan-3-yl)-1H-pyridine-3-carbonyl]piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide?

The IUPAC name of 2-[5-ethyl-6-[4-[2-methoxy-4-oxo-5-(oxolan-3-yl)-1H-pyridine-3-carbonyl]piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide (CID 176509653) is 2-[5-ethyl-6-[4-[2-methoxy-4-oxo-5-(oxolan-3-yl)-1H-pyridine-3-carbonyl]piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide.

What is the SMILES notation for 2-[5-ethyl-6-[4-[2-methoxy-4-oxo-5-(oxolan-3-yl)-1H-pyridine-3-carbonyl]piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide?

The canonical SMILES for 2-[5-ethyl-6-[4-[2-methoxy-4-oxo-5-(oxolan-3-yl)-1H-pyridine-3-carbonyl]piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide is CCc1c(N2CCN(C(=O)c3c(OC)[nH]cc(C4CCOC4)c3=O)CC2)c(=O)c2nn(-c3ccnc(OC)c3)nc2n1CC(=O)NC12CC(C(C)C)(C1)C2.

What is the InChIKey of 2-[5-ethyl-6-[4-[2-methoxy-4-oxo-5-(oxolan-3-yl)-1H-pyridine-3-carbonyl]piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide?

The InChIKey is ZDAXHADCCMNXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47N9O7/c1-6-26-31(44-10-12-45(13-11-44)36(51)29-32(49)25(16-40-35(29)53-5)23-8-14-54-18-23)33(50)30-34(43-47(42-30)24-7-9-39-28(15-24)52-4)46(26)17-27(48)41-38-19-37(20-38,21-38)22(2)3/h7,9,15-16,22-23H,6,8,10-14,17-21H2,1-5H3,(H,40,49)(H,41,48).

What are the key properties of 2-[5-ethyl-6-[4-[2-methoxy-4-oxo-5-(oxolan-3-yl)-1H-pyridine-3-carbonyl]piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide?

2-[5-ethyl-6-[4-[2-methoxy-4-oxo-5-(oxolan-3-yl)-1H-pyridine-3-carbonyl]piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide has a molecular weight of 741.85 g/mol, XLogP of 2.41, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-ethyl-6-[4-[2-methoxy-4-oxo-5-(oxolan-3-yl)-1H-pyridine-3-carbonyl]piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide is sourced from PubChem (CID 176509653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).