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

C45H48N8O6 — CID 165371429

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

2-(2,6-dioxopiperidin-3-yl)-5-[5-[6-[methyl-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]amino]-2-azaspiro[3.3]heptan-2-yl]pentoxy]isoindole-1,3-dione (PubChem CID 165371429) has the molecular formula C45H48N8O6 and a molecular weight of 796.93 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[5-[6-[methyl-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]amino]-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-[methyl-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]amino]-2-azaspiro[3.3]heptan-2-yl]pentoxy]isoindole-1,3-dione
• PubChem CID: 165371429
• Molecular Formula: C45H48N8O6
• Molecular Weight: 796.93 g/mol
• Exact Mass: 796.37
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[5-[6-[methyl-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]amino]-2-azaspiro[3.3]heptan-2-yl]pentoxy]isoindole-1,3-dione
• SMILES: CN(C1CC(Oc2ncc(-c3ccc4c5cnccc5n(C)c4c3)cn2)C1)C1CC2(C1)CN(CCCCCOc1ccc3c(c1)C(=O)N(C1CCC(=O)NC1=O)C3=O)C2
• InChI: InChI=1S/C45H48N8O6/c1-50(29-17-32(18-29)59-44-47-22-28(23-48-44)27-6-8-33-36-24-46-13-12-37(36)51(2)39(33)16-27)30-20-45(21-30)25-52(26-45)14-4-3-5-15-58-31-7-9-34-35(19-31)43(57)53(42(34)56)38-10-11-40(54)49-41(38)55/h6-9,12-13,16,19,22-24,29-30,32,38H,3-5,10-11,14-15,17-18,20-21,25-26H2,1-2H3,(H,49,54,55)
• InChIKey: NHLALGZJVSRVRN-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 152.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	796.93
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-[methyl-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]amino]-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-[methyl-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]amino]-2-azaspiro[3.3]heptan-2-yl]pentoxy]isoindole-1,3-dione (CID 165371429) is 2-(2,6-dioxopiperidin-3-yl)-5-[5-[6-[methyl-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]amino]-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-[methyl-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]amino]-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-[methyl-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]amino]-2-azaspiro[3.3]heptan-2-yl]pentoxy]isoindole-1,3-dione is CN(C1CC(Oc2ncc(-c3ccc4c5cnccc5n(C)c4c3)cn2)C1)C1CC2(C1)CN(CCCCCOc1ccc3c(c1)C(=O)N(C1CCC(=O)NC1=O)C3=O)C2.

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

The InChIKey is NHLALGZJVSRVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48N8O6/c1-50(29-17-32(18-29)59-44-47-22-28(23-48-44)27-6-8-33-36-24-46-13-12-37(36)51(2)39(33)16-27)30-20-45(21-30)25-52(26-45)14-4-3-5-15-58-31-7-9-34-35(19-31)43(57)53(42(34)56)38-10-11-40(54)49-41(38)55/h6-9,12-13,16,19,22-24,29-30,32,38H,3-5,10-11,14-15,17-18,20-21,25-26H2,1-2H3,(H,49,54,55).

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

2-(2,6-dioxopiperidin-3-yl)-5-[5-[6-[methyl-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]amino]-2-azaspiro[3.3]heptan-2-yl]pentoxy]isoindole-1,3-dione has a molecular weight of 796.93 g/mol, XLogP of 5.14, 13 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-[5-[6-[methyl-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]amino]-2-azaspiro[3.3]heptan-2-yl]pentoxy]isoindole-1,3-dione is sourced from PubChem (CID 165371429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).