2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[methyl-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]amino]piperidin-1-yl]ethoxy]isoindole-1,3-dione

C42H43N7O6 — CID 174206940

About 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[methyl-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]amino]piperidin-1-yl]ethoxy]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[methyl-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]amino]piperidin-1-yl]ethoxy]isoindole-1,3-dione (PubChem CID 174206940) has the molecular formula C42H43N7O6 and a molecular weight of 741.85 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[methyl-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]amino]piperidin-1-yl]ethoxy]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[methyl-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]amino]piperidin-1-yl]ethoxy]isoindole-1,3-dione
• PubChem CID: 174206940
• Molecular Formula: C42H43N7O6
• Molecular Weight: 741.85 g/mol
• Exact Mass: 741.33
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[methyl-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]amino]piperidin-1-yl]ethoxy]isoindole-1,3-dione
• SMILES: CN(C1CCN(CCOc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1)C1CC(Oc2ccc(-c3ccc4c5cnccc5n(C)c4c3)cn2)C1
• InChI: InChI=1S/C42H43N7O6/c1-46(28-20-30(21-28)55-39-10-4-26(23-44-39)25-3-6-31-34-24-43-14-11-35(34)47(2)37(31)19-25)27-12-15-48(16-13-27)17-18-54-29-5-7-32-33(22-29)42(53)49(41(32)52)36-8-9-38(50)45-40(36)51/h3-7,10-11,14,19,22-24,27-28,30,36H,8-9,12-13,15-18,20-21H2,1-2H3,(H,45,50,51)
• InChIKey: MPTRSQLIMQBHOU-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 139.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.85
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[methyl-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]amino]piperidin-1-yl]ethoxy]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[methyl-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]amino]piperidin-1-yl]ethoxy]isoindole-1,3-dione (CID 174206940) is 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[methyl-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]amino]piperidin-1-yl]ethoxy]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[methyl-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]amino]piperidin-1-yl]ethoxy]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[methyl-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]amino]piperidin-1-yl]ethoxy]isoindole-1,3-dione is CN(C1CCN(CCOc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1)C1CC(Oc2ccc(-c3ccc4c5cnccc5n(C)c4c3)cn2)C1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[methyl-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]amino]piperidin-1-yl]ethoxy]isoindole-1,3-dione?

The InChIKey is MPTRSQLIMQBHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43N7O6/c1-46(28-20-30(21-28)55-39-10-4-26(23-44-39)25-3-6-31-34-24-43-14-11-35(34)47(2)37(31)19-25)27-12-15-48(16-13-27)17-18-54-29-5-7-32-33(22-29)42(53)49(41(32)52)36-8-9-38(50)45-40(36)51/h3-7,10-11,14,19,22-24,27-28,30,36H,8-9,12-13,15-18,20-21H2,1-2H3,(H,45,50,51).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[methyl-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]amino]piperidin-1-yl]ethoxy]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[methyl-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]amino]piperidin-1-yl]ethoxy]isoindole-1,3-dione has a molecular weight of 741.85 g/mol, XLogP of 4.57, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[methyl-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]amino]piperidin-1-yl]ethoxy]isoindole-1,3-dione is sourced from PubChem (CID 174206940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).