2-(2,6-dioxopiperidin-3-yl)-5-[3-[2-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]prop-2-ynoxy]isoindole-1,3-dione

C46H40N8O7 — CID 134481518

About 2-(2,6-dioxopiperidin-3-yl)-5-[3-[2-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]prop-2-ynoxy]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[3-[2-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]prop-2-ynoxy]isoindole-1,3-dione (PubChem CID 134481518) has the molecular formula C46H40N8O7 and a molecular weight of 816.87 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[3-[2-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]prop-2-ynoxy]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[3-[2-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]prop-2-ynoxy]isoindole-1,3-dione
• PubChem CID: 134481518
• Molecular Formula: C46H40N8O7
• Molecular Weight: 816.87 g/mol
• Exact Mass: 816.30
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[3-[2-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]prop-2-ynoxy]isoindole-1,3-dione
• SMILES: Cn1c2ccncc2c2ccc(-c3ccc(OC4CC(OC5CCN(c6nccc(C#CCOc7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)n6)CC5)C4)nc3)cc21
• InChI: InChI=1S/C46H40N8O7/c1-52-38-13-16-47-26-37(38)34-7-4-27(21-40(34)52)28-5-11-42(49-25-28)61-33-22-32(23-33)60-30-14-18-53(19-15-30)46-48-17-12-29(50-46)3-2-20-59-31-6-8-35-36(24-31)45(58)54(44(35)57)39-9-10-41(55)51-43(39)56/h4-8,11-13,16-17,21,24-26,30,32-33,39H,9-10,14-15,18-20,22-23H2,1H3,(H,51,55,56)
• InChIKey: PTRUGBGDXDPIHU-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 170.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	816.87
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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 2-(2,6-dioxopiperidin-3-yl)-5-[3-[2-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]prop-2-ynoxy]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[3-[2-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]prop-2-ynoxy]isoindole-1,3-dione (CID 134481518) is 2-(2,6-dioxopiperidin-3-yl)-5-[3-[2-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]prop-2-ynoxy]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[3-[2-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]prop-2-ynoxy]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[3-[2-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]prop-2-ynoxy]isoindole-1,3-dione is Cn1c2ccncc2c2ccc(-c3ccc(OC4CC(OC5CCN(c6nccc(C#CCOc7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)n6)CC5)C4)nc3)cc21.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[3-[2-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]prop-2-ynoxy]isoindole-1,3-dione?

The InChIKey is PTRUGBGDXDPIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40N8O7/c1-52-38-13-16-47-26-37(38)34-7-4-27(21-40(34)52)28-5-11-42(49-25-28)61-33-22-32(23-33)60-30-14-18-53(19-15-30)46-48-17-12-29(50-46)3-2-20-59-31-6-8-35-36(24-31)45(58)54(44(35)57)39-9-10-41(55)51-43(39)56/h4-8,11-13,16-17,21,24-26,30,32-33,39H,9-10,14-15,18-20,22-23H2,1H3,(H,51,55,56).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[3-[2-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]prop-2-ynoxy]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[3-[2-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]prop-2-ynoxy]isoindole-1,3-dione has a molecular weight of 816.87 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[3-[2-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]prop-2-ynoxy]isoindole-1,3-dione is sourced from PubChem (CID 134481518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).