N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1S,6S)-5-[5-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-methoxypyridine-3-carbonyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide

C40H51N9O6 — CID 176509747

About N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1S,6S)-5-[5-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-methoxypyridine-3-carbonyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide

N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1S,6S)-5-[5-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-methoxypyridine-3-carbonyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide (PubChem CID 176509747) has the molecular formula C40H51N9O6 and a molecular weight of 753.90 g/mol. Its IUPAC name is N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1S,6S)-5-[5-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-methoxypyridine-3-carbonyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1S,6S)-5-[5-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-methoxypyridine-3-carbonyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide
• PubChem CID: 176509747
• Molecular Formula: C40H51N9O6
• Molecular Weight: 753.90 g/mol
• Exact Mass: 753.40
• IUPAC Name: N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1S,6S)-5-[5-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-methoxypyridine-3-carbonyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide
• SMILES: CCc1c(N2CCN(C(=O)c3cc(N4CCC(C)(O)C4)cnc3OC)[C@H]3CC[C@@H]32)c(=O)c2nn(C3=CCOCC3)nc2n1CC(=O)NC12CC(C3CC3)(C1)C2
• InChI: InChI=1S/C40H51N9O6/c1-4-28-33(46-13-14-47(30-8-7-29(30)46)37(52)27-17-26(18-41-36(27)54-3)45-12-11-38(2,53)23-45)34(51)32-35(44-49(43-32)25-9-15-55-16-10-25)48(28)19-31(50)42-40-20-39(21-40,22-40)24-5-6-24/h9,17-18,24,29-30,53H,4-8,10-16,19-23H2,1-3H3,(H,42,50)/t29-,30-,38?,39?,40?/m0/s1
• InChIKey: LFEKOPWSZPRNOL-DTDQJSAFSA-N
• XLogP: 2.72
• TPSA: 160.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.90
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1S,6S)-5-[5-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-methoxypyridine-3-carbonyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide (CID 176509747) is N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1S,6S)-5-[5-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-methoxypyridine-3-carbonyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide.

What is the SMILES notation for N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1S,6S)-5-[5-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-methoxypyridine-3-carbonyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide?

The canonical SMILES for N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1S,6S)-5-[5-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-methoxypyridine-3-carbonyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide is CCc1c(N2CCN(C(=O)c3cc(N4CCC(C)(O)C4)cnc3OC)[C@H]3CC[C@@H]32)c(=O)c2nn(C3=CCOCC3)nc2n1CC(=O)NC12CC(C3CC3)(C1)C2.

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

The InChIKey is LFEKOPWSZPRNOL-DTDQJSAFSA-N. The full InChI is InChI=1S/C40H51N9O6/c1-4-28-33(46-13-14-47(30-8-7-29(30)46)37(52)27-17-26(18-41-36(27)54-3)45-12-11-38(2,53)23-45)34(51)32-35(44-49(43-32)25-9-15-55-16-10-25)48(28)19-31(50)42-40-20-39(21-40,22-40)24-5-6-24/h9,17-18,24,29-30,53H,4-8,10-16,19-23H2,1-3H3,(H,42,50)/t29-,30-,38?,39?,40?/m0/s1.

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

N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1S,6S)-5-[5-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-methoxypyridine-3-carbonyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide has a molecular weight of 753.90 g/mol, XLogP of 2.72, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1S,6S)-5-[5-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-methoxypyridine-3-carbonyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide is sourced from PubChem (CID 176509747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).