5-[8-[8-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]isoquinolin-3-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]pyridine-2-carboxamide

C46H38N8O6 — CID 171809376

About 5-[8-[8-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]isoquinolin-3-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]pyridine-2-carboxamide

5-[8-[8-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]isoquinolin-3-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]pyridine-2-carboxamide (PubChem CID 171809376) has the molecular formula C46H38N8O6 and a molecular weight of 798.86 g/mol. Its IUPAC name is 5-[8-[8-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]isoquinolin-3-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-[8-[8-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]isoquinolin-3-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]pyridine-2-carboxamide
• PubChem CID: 171809376
• Molecular Formula: C46H38N8O6
• Molecular Weight: 798.86 g/mol
• Exact Mass: 798.29
• IUPAC Name: 5-[8-[8-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]isoquinolin-3-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]pyridine-2-carboxamide
• SMILES: Cc1noc(C)c1-c1cc2c(c(-c3cccc4cc(-c5ccc(C(=O)NCCC#Cc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)nc5)ncc34)c1)NCCC(=O)N2
• InChI: InChI=1S/C46H38N8O6/c1-25-42(26(2)60-53-25)30-19-33(43-38(21-30)51-41(56)16-18-47-43)31-10-6-9-28-20-37(50-23-34(28)31)29-12-13-36(49-22-29)44(57)48-17-4-3-7-27-8-5-11-32-35(27)24-54(46(32)59)39-14-15-40(55)52-45(39)58/h5-6,8-13,19-23,39,47H,4,14-18,24H2,1-2H3,(H,48,57)(H,51,56)(H,52,55,58)
• InChIKey: CALDXIOHHCLPQR-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 188.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.86
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-[8-[8-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]isoquinolin-3-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-[8-[8-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]isoquinolin-3-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]pyridine-2-carboxamide (CID 171809376) is 5-[8-[8-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]isoquinolin-3-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-[8-[8-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]isoquinolin-3-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-[8-[8-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]isoquinolin-3-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]pyridine-2-carboxamide is Cc1noc(C)c1-c1cc2c(c(-c3cccc4cc(-c5ccc(C(=O)NCCC#Cc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)nc5)ncc34)c1)NCCC(=O)N2.

What is the InChIKey of 5-[8-[8-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]isoquinolin-3-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]pyridine-2-carboxamide?

The InChIKey is CALDXIOHHCLPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38N8O6/c1-25-42(26(2)60-53-25)30-19-33(43-38(21-30)51-41(56)16-18-47-43)31-10-6-9-28-20-37(50-23-34(28)31)29-12-13-36(49-22-29)44(57)48-17-4-3-7-27-8-5-11-32-35(27)24-54(46(32)59)39-14-15-40(55)52-45(39)58/h5-6,8-13,19-23,39,47H,4,14-18,24H2,1-2H3,(H,48,57)(H,51,56)(H,52,55,58).

What are the key properties of 5-[8-[8-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]isoquinolin-3-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]pyridine-2-carboxamide?

5-[8-[8-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]isoquinolin-3-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 798.86 g/mol, XLogP of 5.92, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[8-[8-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]isoquinolin-3-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 171809376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).