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

C45H47N7O6 — CID 165371287

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

2-(2,6-dioxopiperidin-3-yl)-5-[5-[6-[[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]azetidin-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]pentoxy]isoindole-1,3-dione (PubChem CID 165371287) has the molecular formula C45H47N7O6 and a molecular weight of 781.91 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[5-[6-[[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]azetidin-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]pentoxy]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[5-[6-[[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]azetidin-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]pentoxy]isoindole-1,3-dione
• PubChem CID: 165371287
• Molecular Formula: C45H47N7O6
• Molecular Weight: 781.91 g/mol
• Exact Mass: 781.36
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[5-[6-[[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]azetidin-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]pentoxy]isoindole-1,3-dione
• SMILES: Cn1c2ccncc2c2ccc(-c3ccc(OC4CN(CC5CC6(C5)CN(CCCCCOc5ccc7c(c5)C(=O)N(C5CCC(=O)NC5=O)C7=O)C6)C4)nc3)cc21
• InChI: InChI=1S/C45H47N7O6/c1-49-37-13-14-46-22-36(37)33-8-5-29(17-39(33)49)30-6-12-41(47-21-30)58-32-24-51(25-32)23-28-19-45(20-28)26-50(27-45)15-3-2-4-16-57-31-7-9-34-35(18-31)44(56)52(43(34)55)38-10-11-40(53)48-42(38)54/h5-9,12-14,17-18,21-22,28,32,38H,2-4,10-11,15-16,19-20,23-27H2,1H3,(H,48,53,54)
• InChIKey: DNEDKNSOOHQKIL-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 139.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	781.91
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[5-[6-[[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]azetidin-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]pentoxy]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[5-[6-[[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]azetidin-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]pentoxy]isoindole-1,3-dione (CID 165371287) is 2-(2,6-dioxopiperidin-3-yl)-5-[5-[6-[[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]azetidin-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]pentoxy]isoindole-1,3-dione.

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

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[5-[6-[[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]azetidin-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]pentoxy]isoindole-1,3-dione is Cn1c2ccncc2c2ccc(-c3ccc(OC4CN(CC5CC6(C5)CN(CCCCCOc5ccc7c(c5)C(=O)N(C5CCC(=O)NC5=O)C7=O)C6)C4)nc3)cc21.

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

The InChIKey is DNEDKNSOOHQKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47N7O6/c1-49-37-13-14-46-22-36(37)33-8-5-29(17-39(33)49)30-6-12-41(47-21-30)58-32-24-51(25-32)23-28-19-45(20-28)26-50(27-45)15-3-2-4-16-57-31-7-9-34-35(18-31)44(56)52(43(34)55)38-10-11-40(53)48-42(38)54/h5-9,12-14,17-18,21-22,28,32,38H,2-4,10-11,15-16,19-20,23-27H2,1H3,(H,48,53,54).

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

2-(2,6-dioxopiperidin-3-yl)-5-[5-[6-[[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]azetidin-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]pentoxy]isoindole-1,3-dione has a molecular weight of 781.91 g/mol, XLogP of 5.21, 13 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-[5-[6-[[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]azetidin-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]pentoxy]isoindole-1,3-dione is sourced from PubChem (CID 165371287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).