5-[7-(difluoromethyl)-1-(1,3-dimethyl-7-morpholin-4-yl-2-oxobenzimidazol-5-yl)-3,4-dihydro-2H-quinolin-6-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]pyridine-2-carboxamide

C46H44F2N8O6 — CID 171809651

About 5-[7-(difluoromethyl)-1-(1,3-dimethyl-7-morpholin-4-yl-2-oxobenzimidazol-5-yl)-3,4-dihydro-2H-quinolin-6-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]pyridine-2-carboxamide

5-[7-(difluoromethyl)-1-(1,3-dimethyl-7-morpholin-4-yl-2-oxobenzimidazol-5-yl)-3,4-dihydro-2H-quinolin-6-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]pyridine-2-carboxamide (PubChem CID 171809651) has the molecular formula C46H44F2N8O6 and a molecular weight of 842.90 g/mol. Its IUPAC name is 5-[7-(difluoromethyl)-1-(1,3-dimethyl-7-morpholin-4-yl-2-oxobenzimidazol-5-yl)-3,4-dihydro-2H-quinolin-6-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[7-(difluoromethyl)-1-(1,3-dimethyl-7-morpholin-4-yl-2-oxobenzimidazol-5-yl)-3,4-dihydro-2H-quinolin-6-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]pyridine-2-carboxamide
• PubChem CID: 171809651
• Molecular Formula: C46H44F2N8O6
• Molecular Weight: 842.90 g/mol
• Exact Mass: 842.34
• IUPAC Name: 5-[7-(difluoromethyl)-1-(1,3-dimethyl-7-morpholin-4-yl-2-oxobenzimidazol-5-yl)-3,4-dihydro-2H-quinolin-6-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]pyridine-2-carboxamide
• SMILES: Cn1c(=O)n(C)c2c(N3CCOCC3)cc(N3CCCc4cc(-c5ccc(C(=O)NCCC#Cc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)nc5)c(C(F)F)cc43)cc21
• InChI: InChI=1S/C46H44F2N8O6/c1-52-38-22-30(23-39(41(38)53(2)46(52)61)54-17-19-62-20-18-54)55-16-6-9-28-21-32(33(42(47)48)24-37(28)55)29-11-12-35(50-25-29)43(58)49-15-4-3-7-27-8-5-10-31-34(27)26-56(45(31)60)36-13-14-40(57)51-44(36)59/h5,8,10-12,21-25,36,42H,4,6,9,13-20,26H2,1-2H3,(H,49,58)(H,51,57,59)
• InChIKey: HXHOZBUUQFBFLB-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 151.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.90
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[7-(difluoromethyl)-1-(1,3-dimethyl-7-morpholin-4-yl-2-oxobenzimidazol-5-yl)-3,4-dihydro-2H-quinolin-6-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]pyridine-2-carboxamide?

The IUPAC name of 5-[7-(difluoromethyl)-1-(1,3-dimethyl-7-morpholin-4-yl-2-oxobenzimidazol-5-yl)-3,4-dihydro-2H-quinolin-6-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]pyridine-2-carboxamide (CID 171809651) is 5-[7-(difluoromethyl)-1-(1,3-dimethyl-7-morpholin-4-yl-2-oxobenzimidazol-5-yl)-3,4-dihydro-2H-quinolin-6-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]pyridine-2-carboxamide.

What is the SMILES notation for 5-[7-(difluoromethyl)-1-(1,3-dimethyl-7-morpholin-4-yl-2-oxobenzimidazol-5-yl)-3,4-dihydro-2H-quinolin-6-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]pyridine-2-carboxamide?

The canonical SMILES for 5-[7-(difluoromethyl)-1-(1,3-dimethyl-7-morpholin-4-yl-2-oxobenzimidazol-5-yl)-3,4-dihydro-2H-quinolin-6-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]pyridine-2-carboxamide is Cn1c(=O)n(C)c2c(N3CCOCC3)cc(N3CCCc4cc(-c5ccc(C(=O)NCCC#Cc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)nc5)c(C(F)F)cc43)cc21.

What is the InChIKey of 5-[7-(difluoromethyl)-1-(1,3-dimethyl-7-morpholin-4-yl-2-oxobenzimidazol-5-yl)-3,4-dihydro-2H-quinolin-6-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]pyridine-2-carboxamide?

The InChIKey is HXHOZBUUQFBFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44F2N8O6/c1-52-38-22-30(23-39(41(38)53(2)46(52)61)54-17-19-62-20-18-54)55-16-6-9-28-21-32(33(42(47)48)24-37(28)55)29-11-12-35(50-25-29)43(58)49-15-4-3-7-27-8-5-10-31-34(27)26-56(45(31)60)36-13-14-40(57)51-44(36)59/h5,8,10-12,21-25,36,42H,4,6,9,13-20,26H2,1-2H3,(H,49,58)(H,51,57,59).

What are the key properties of 5-[7-(difluoromethyl)-1-(1,3-dimethyl-7-morpholin-4-yl-2-oxobenzimidazol-5-yl)-3,4-dihydro-2H-quinolin-6-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]pyridine-2-carboxamide?

5-[7-(difluoromethyl)-1-(1,3-dimethyl-7-morpholin-4-yl-2-oxobenzimidazol-5-yl)-3,4-dihydro-2H-quinolin-6-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]pyridine-2-carboxamide has a molecular weight of 842.90 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-(difluoromethyl)-1-(1,3-dimethyl-7-morpholin-4-yl-2-oxobenzimidazol-5-yl)-3,4-dihydro-2H-quinolin-6-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]pyridine-2-carboxamide is sourced from PubChem (CID 171809651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).