2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[6-[methyl-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione

C47H51N9O5 — CID 165371268

About 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[6-[methyl-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[6-[methyl-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione (PubChem CID 165371268) has the molecular formula C47H51N9O5 and a molecular weight of 821.98 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[6-[methyl-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[6-[methyl-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione
• PubChem CID: 165371268
• Molecular Formula: C47H51N9O5
• Molecular Weight: 821.98 g/mol
• Exact Mass: 821.40
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[6-[methyl-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione
• SMILES: CN(C1CC(Oc2ccc(-c3ccc4c5cnccc5n(C)c4c3)cn2)C1)C1CC2(C1)CN(CCN1CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC1)C2
• InChI: InChI=1S/C47H51N9O5/c1-51(32-20-34(21-32)61-43-10-4-30(25-49-43)29-3-6-35-38-26-48-12-11-39(38)52(2)41(35)19-29)33-23-47(24-33)27-54(28-47)14-13-53-15-17-55(18-16-53)31-5-7-36-37(22-31)46(60)56(45(36)59)40-8-9-42(57)50-44(40)58/h3-7,10-12,19,22,25-26,32-34,40H,8-9,13-18,20-21,23-24,27-28H2,1-2H3,(H,50,57,58)
• InChIKey: XGKUTTHFTSOYMA-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 136.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.98
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-[4-[2-[6-[methyl-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[6-[methyl-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione (CID 165371268) is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[6-[methyl-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[6-[methyl-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[6-[methyl-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione is CN(C1CC(Oc2ccc(-c3ccc4c5cnccc5n(C)c4c3)cn2)C1)C1CC2(C1)CN(CCN1CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC1)C2.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[6-[methyl-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione?

The InChIKey is XGKUTTHFTSOYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H51N9O5/c1-51(32-20-34(21-32)61-43-10-4-30(25-49-43)29-3-6-35-38-26-48-12-11-39(38)52(2)41(35)19-29)33-23-47(24-33)27-54(28-47)14-13-53-15-17-55(18-16-53)31-5-7-36-37(22-31)46(60)56(45(36)59)40-8-9-42(57)50-44(40)58/h3-7,10-12,19,22,25-26,32-34,40H,8-9,13-18,20-21,23-24,27-28H2,1-2H3,(H,50,57,58).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[6-[methyl-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[6-[methyl-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 821.98 g/mol, XLogP of 4.32, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[6-[methyl-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 165371268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).