5-[7-(difluoromethyl)-1-(1,3-dimethyl-2-oxo-7-propan-2-yl-4H-quinazolin-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

C46H45F2N7O5 — CID 171809527

About 5-[7-(difluoromethyl)-1-(1,3-dimethyl-2-oxo-7-propan-2-yl-4H-quinazolin-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-2-oxo-7-propan-2-yl-4H-quinazolin-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 171809527) has the molecular formula C46H45F2N7O5 and a molecular weight of 813.91 g/mol. Its IUPAC name is 5-[7-(difluoromethyl)-1-(1,3-dimethyl-2-oxo-7-propan-2-yl-4H-quinazolin-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-2-oxo-7-propan-2-yl-4H-quinazolin-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: 171809527
• Molecular Formula: C46H45F2N7O5
• Molecular Weight: 813.91 g/mol
• Exact Mass: 813.35
• IUPAC Name: 5-[7-(difluoromethyl)-1-(1,3-dimethyl-2-oxo-7-propan-2-yl-4H-quinazolin-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: CC(C)c1cc2c(c(N3CCCc4cc(-c5ccc(C(=O)NCCC#Cc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)nc5)c(C(F)F)cc43)c1)CN(C)C(=O)N2C
• InChI: InChI=1S/C46H45F2N7O5/c1-26(2)30-20-39-35(24-52(3)46(60)53(39)4)40(21-30)54-18-8-11-28-19-32(33(42(47)48)22-38(28)54)29-13-14-36(50-23-29)43(57)49-17-6-5-9-27-10-7-12-31-34(27)25-55(45(31)59)37-15-16-41(56)51-44(37)58/h7,10,12-14,19-23,26,37,42H,6,8,11,15-18,24-25H2,1-4H3,(H,49,57)(H,51,56,58)
• InChIKey: NJYXMDZXLZJBBZ-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 135.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.91
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-2-oxo-7-propan-2-yl-4H-quinazolin-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-2-oxo-7-propan-2-yl-4H-quinazolin-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 171809527) is 5-[7-(difluoromethyl)-1-(1,3-dimethyl-2-oxo-7-propan-2-yl-4H-quinazolin-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-2-oxo-7-propan-2-yl-4H-quinazolin-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-2-oxo-7-propan-2-yl-4H-quinazolin-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 CC(C)c1cc2c(c(N3CCCc4cc(-c5ccc(C(=O)NCCC#Cc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)nc5)c(C(F)F)cc43)c1)CN(C)C(=O)N2C.

What is the InChIKey of 5-[7-(difluoromethyl)-1-(1,3-dimethyl-2-oxo-7-propan-2-yl-4H-quinazolin-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 NJYXMDZXLZJBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H45F2N7O5/c1-26(2)30-20-39-35(24-52(3)46(60)53(39)4)40(21-30)54-18-8-11-28-19-32(33(42(47)48)22-38(28)54)29-13-14-36(50-23-29)43(57)49-17-6-5-9-27-10-7-12-31-34(27)25-55(45(31)59)37-15-16-41(56)51-44(37)58/h7,10,12-14,19-23,26,37,42H,6,8,11,15-18,24-25H2,1-4H3,(H,49,57)(H,51,56,58).

What are the key properties of 5-[7-(difluoromethyl)-1-(1,3-dimethyl-2-oxo-7-propan-2-yl-4H-quinazolin-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-2-oxo-7-propan-2-yl-4H-quinazolin-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 813.91 g/mol, XLogP of 6.83, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-(difluoromethyl)-1-(1,3-dimethyl-2-oxo-7-propan-2-yl-4H-quinazolin-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 171809527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).