5-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-(2-oxopyrrolidin-1-yl)-1H-indole-3-carboxamide

C46H38N8O6 — CID 171809997

About 5-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-(2-oxopyrrolidin-1-yl)-1H-indole-3-carboxamide

5-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-(2-oxopyrrolidin-1-yl)-1H-indole-3-carboxamide (PubChem CID 171809997) has the molecular formula C46H38N8O6 and a molecular weight of 798.86 g/mol. Its IUPAC name is 5-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-(2-oxopyrrolidin-1-yl)-1H-indole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-(2-oxopyrrolidin-1-yl)-1H-indole-3-carboxamide
• PubChem CID: 171809997
• Molecular Formula: C46H38N8O6
• Molecular Weight: 798.86 g/mol
• Exact Mass: 798.29
• IUPAC Name: 5-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-(2-oxopyrrolidin-1-yl)-1H-indole-3-carboxamide
• SMILES: CNC(=O)c1c[nH]c2c(N3CCCC3=O)cc(-c3cccc4cc(-c5ccc(C(=O)NCCC#Cc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)nc5)ncc34)cc12
• InChI: InChI=1S/C46H38N8O6/c1-47-43(57)34-24-51-42-32(34)19-29(21-39(42)53-18-6-12-41(53)56)30-10-5-9-27-20-37(50-23-33(27)30)28-13-14-36(49-22-28)44(58)48-17-3-2-7-26-8-4-11-31-35(26)25-54(46(31)60)38-15-16-40(55)52-45(38)59/h4-5,8-11,13-14,19-24,38,51H,3,6,12,15-18,25H2,1H3,(H,47,57)(H,48,58)(H,52,55,59)
• InChIKey: WWGRVQHHXCSHIE-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 186.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	798.86
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-(2-oxopyrrolidin-1-yl)-1H-indole-3-carboxamide?

The IUPAC name of 5-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-(2-oxopyrrolidin-1-yl)-1H-indole-3-carboxamide (CID 171809997) is 5-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-(2-oxopyrrolidin-1-yl)-1H-indole-3-carboxamide.

What is the SMILES notation for 5-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-(2-oxopyrrolidin-1-yl)-1H-indole-3-carboxamide?

The canonical SMILES for 5-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-(2-oxopyrrolidin-1-yl)-1H-indole-3-carboxamide is CNC(=O)c1c[nH]c2c(N3CCCC3=O)cc(-c3cccc4cc(-c5ccc(C(=O)NCCC#Cc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)nc5)ncc34)cc12.

What is the InChIKey of 5-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-(2-oxopyrrolidin-1-yl)-1H-indole-3-carboxamide?

The InChIKey is WWGRVQHHXCSHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38N8O6/c1-47-43(57)34-24-51-42-32(34)19-29(21-39(42)53-18-6-12-41(53)56)30-10-5-9-27-20-37(50-23-33(27)30)28-13-14-36(49-22-28)44(58)48-17-3-2-7-26-8-4-11-31-35(26)25-54(46(31)60)38-15-16-40(55)52-45(38)59/h4-5,8-11,13-14,19-24,38,51H,3,6,12,15-18,25H2,1H3,(H,47,57)(H,48,58)(H,52,55,59).

What are the key properties of 5-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-(2-oxopyrrolidin-1-yl)-1H-indole-3-carboxamide?

5-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-(2-oxopyrrolidin-1-yl)-1H-indole-3-carboxamide has a molecular weight of 798.86 g/mol, XLogP of 4.86, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-(2-oxopyrrolidin-1-yl)-1H-indole-3-carboxamide is sourced from PubChem (CID 171809997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).