2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-6-[(1S,6S)-5-(pyridine-2-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]triazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide

C34H42N8O4 — CID 176509745

About 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-6-[(1S,6S)-5-(pyridine-2-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]triazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide

2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-6-[(1S,6S)-5-(pyridine-2-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]triazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide (PubChem CID 176509745) has the molecular formula C34H42N8O4 and a molecular weight of 626.76 g/mol. Its IUPAC name is 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-6-[(1S,6S)-5-(pyridine-2-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]triazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-6-[(1S,6S)-5-(pyridine-2-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]triazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide
• PubChem CID: 176509745
• Molecular Formula: C34H42N8O4
• Molecular Weight: 626.76 g/mol
• Exact Mass: 626.33
• IUPAC Name: 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-6-[(1S,6S)-5-(pyridine-2-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]triazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide
• SMILES: CCc1c(N2CCN(C(=O)c3ccccn3)[C@H]3CC[C@@H]32)c(=O)c2nn(C3=CCOCC3)nc2n1CC(=O)NC12CC(C(C)C)(C1)C2
• InChI: InChI=1S/C34H42N8O4/c1-4-24-29(39-13-14-40(26-9-8-25(26)39)32(45)23-7-5-6-12-35-23)30(44)28-31(38-42(37-28)22-10-15-46-16-11-22)41(24)17-27(43)36-34-18-33(19-34,20-34)21(2)3/h5-7,10,12,21,25-26H,4,8-9,11,13-20H2,1-3H3,(H,36,43)/t25-,26-,33?,34?/m0/s1
• InChIKey: RPRLSZPQOGZGNS-IAXOXYFFSA-N
• XLogP: 3.00
• TPSA: 127.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.76
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-6-[(1S,6S)-5-(pyridine-2-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]triazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide?

The IUPAC name of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-6-[(1S,6S)-5-(pyridine-2-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]triazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide (CID 176509745) is 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-6-[(1S,6S)-5-(pyridine-2-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]triazolo[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-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-6-[(1S,6S)-5-(pyridine-2-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]triazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide?

The canonical SMILES for 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-6-[(1S,6S)-5-(pyridine-2-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]triazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide is CCc1c(N2CCN(C(=O)c3ccccn3)[C@H]3CC[C@@H]32)c(=O)c2nn(C3=CCOCC3)nc2n1CC(=O)NC12CC(C(C)C)(C1)C2.

What is the InChIKey of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-6-[(1S,6S)-5-(pyridine-2-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]triazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide?

The InChIKey is RPRLSZPQOGZGNS-IAXOXYFFSA-N. The full InChI is InChI=1S/C34H42N8O4/c1-4-24-29(39-13-14-40(26-9-8-25(26)39)32(45)23-7-5-6-12-35-23)30(44)28-31(38-42(37-28)22-10-15-46-16-11-22)41(24)17-27(43)36-34-18-33(19-34,20-34)21(2)3/h5-7,10,12,21,25-26H,4,8-9,11,13-20H2,1-3H3,(H,36,43)/t25-,26-,33?,34?/m0/s1.

What are the key properties of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-6-[(1S,6S)-5-(pyridine-2-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]triazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide?

2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-6-[(1S,6S)-5-(pyridine-2-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]triazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide has a molecular weight of 626.76 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-6-[(1S,6S)-5-(pyridine-2-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]triazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide is sourced from PubChem (CID 176509745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).