2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-methoxy-1-bicyclo[2.1.1]hex-3-enyl)acetamide

C33H38N8O7 — CID 177160055

About 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-methoxy-1-bicyclo[2.1.1]hex-3-enyl)acetamide

2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-methoxy-1-bicyclo[2.1.1]hex-3-enyl)acetamide (PubChem CID 177160055) has the molecular formula C33H38N8O7 and a molecular weight of 658.72 g/mol. Its IUPAC name is 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-methoxy-1-bicyclo[2.1.1]hex-3-enyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-methoxy-1-bicyclo[2.1.1]hex-3-enyl)acetamide
• PubChem CID: 177160055
• Molecular Formula: C33H38N8O7
• Molecular Weight: 658.72 g/mol
• Exact Mass: 658.29
• IUPAC Name: 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-methoxy-1-bicyclo[2.1.1]hex-3-enyl)acetamide
• SMILES: CCc1c(N2CCN(C(=O)c3ncc4c(c3O)CCO4)CC2)c(=O)c2nn(C3=CCOCC3)nc2n1CC(=O)NC12CC(=C(OC)C1)C2
• InChI: InChI=1S/C33H38N8O7/c1-3-22-28(38-7-9-39(10-8-38)32(45)27-29(43)21-6-13-48-24(21)17-34-27)30(44)26-31(37-41(36-26)20-4-11-47-12-5-20)40(22)18-25(42)35-33-14-19(15-33)23(16-33)46-2/h4,17,43H,3,5-16,18H2,1-2H3,(H,35,42)
• InChIKey: NNQPGPVTLRPXGK-UHFFFAOYSA-N
• XLogP: 1.37
• TPSA: 166.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.72
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-methoxy-1-bicyclo[2.1.1]hex-3-enyl)acetamide?

The IUPAC name of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-methoxy-1-bicyclo[2.1.1]hex-3-enyl)acetamide (CID 177160055) is 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-methoxy-1-bicyclo[2.1.1]hex-3-enyl)acetamide.

What is the SMILES notation for 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-methoxy-1-bicyclo[2.1.1]hex-3-enyl)acetamide?

The canonical SMILES for 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-methoxy-1-bicyclo[2.1.1]hex-3-enyl)acetamide is CCc1c(N2CCN(C(=O)c3ncc4c(c3O)CCO4)CC2)c(=O)c2nn(C3=CCOCC3)nc2n1CC(=O)NC12CC(=C(OC)C1)C2.

What is the InChIKey of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-methoxy-1-bicyclo[2.1.1]hex-3-enyl)acetamide?

The InChIKey is NNQPGPVTLRPXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N8O7/c1-3-22-28(38-7-9-39(10-8-38)32(45)27-29(43)21-6-13-48-24(21)17-34-27)30(44)26-31(37-41(36-26)20-4-11-47-12-5-20)40(22)18-25(42)35-33-14-19(15-33)23(16-33)46-2/h4,17,43H,3,5-16,18H2,1-2H3,(H,35,42).

What are the key properties of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-methoxy-1-bicyclo[2.1.1]hex-3-enyl)acetamide?

2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-methoxy-1-bicyclo[2.1.1]hex-3-enyl)acetamide has a molecular weight of 658.72 g/mol, XLogP of 1.37, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-methoxy-1-bicyclo[2.1.1]hex-3-enyl)acetamide is sourced from PubChem (CID 177160055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).