2-(2,6-dioxopiperidin-3-yl)-5-[6-[6-[3-[2-methyl-5-(10-methyl-4-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-13-yl)cyclohepta-1,4,6-trien-1-yl]oxycyclobutyl]oxy-1,2-dihydropyridazin-3-yl]hex-5-ynoxy]isoindole-1,3-dione

C50H49N5O7 — CID 155584336

About 2-(2,6-dioxopiperidin-3-yl)-5-[6-[6-[3-[2-methyl-5-(10-methyl-4-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-13-yl)cyclohepta-1,4,6-trien-1-yl]oxycyclobutyl]oxy-1,2-dihydropyridazin-3-yl]hex-5-ynoxy]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[6-[6-[3-[2-methyl-5-(10-methyl-4-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-13-yl)cyclohepta-1,4,6-trien-1-yl]oxycyclobutyl]oxy-1,2-dihydropyridazin-3-yl]hex-5-ynoxy]isoindole-1,3-dione (PubChem CID 155584336) has the molecular formula C50H49N5O7 and a molecular weight of 831.97 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[6-[6-[3-[2-methyl-5-(10-methyl-4-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-13-yl)cyclohepta-1,4,6-trien-1-yl]oxycyclobutyl]oxy-1,2-dihydropyridazin-3-yl]hex-5-ynoxy]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[6-[6-[3-[2-methyl-5-(10-methyl-4-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-13-yl)cyclohepta-1,4,6-trien-1-yl]oxycyclobutyl]oxy-1,2-dihydropyridazin-3-yl]hex-5-ynoxy]isoindole-1,3-dione
• PubChem CID: 155584336
• Molecular Formula: C50H49N5O7
• Molecular Weight: 831.97 g/mol
• Exact Mass: 831.36
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[6-[6-[3-[2-methyl-5-(10-methyl-4-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-13-yl)cyclohepta-1,4,6-trien-1-yl]oxycyclobutyl]oxy-1,2-dihydropyridazin-3-yl]hex-5-ynoxy]isoindole-1,3-dione
• SMILES: CC1=C(OC2CC(OC3=CC=C(C#CCCCCOc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)NN3)C2)C=CC(c2ccc3c(c2)C(C)CCc2ccncc2-3)=CC1
• InChI: InChI=1S/C50H49N5O7/c1-30-8-11-33-22-23-51-29-43(33)39-16-12-34(25-41(30)39)32-10-9-31(2)45(19-13-32)61-37-26-38(27-37)62-47-21-14-35(53-54-47)7-5-3-4-6-24-60-36-15-17-40-42(28-36)50(59)55(49(40)58)44-18-20-46(56)52-48(44)57/h10,12-17,19,21-23,25,28-30,37-38,44,53-54H,3-4,6,8-9,11,18,20,24,26-27H2,1-2H3,(H,52,56,57)
• InChIKey: KZJGHWCQFOOKJL-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 148.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.97
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[6-[6-[3-[2-methyl-5-(10-methyl-4-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-13-yl)cyclohepta-1,4,6-trien-1-yl]oxycyclobutyl]oxy-1,2-dihydropyridazin-3-yl]hex-5-ynoxy]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[6-[6-[3-[2-methyl-5-(10-methyl-4-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-13-yl)cyclohepta-1,4,6-trien-1-yl]oxycyclobutyl]oxy-1,2-dihydropyridazin-3-yl]hex-5-ynoxy]isoindole-1,3-dione (CID 155584336) is 2-(2,6-dioxopiperidin-3-yl)-5-[6-[6-[3-[2-methyl-5-(10-methyl-4-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-13-yl)cyclohepta-1,4,6-trien-1-yl]oxycyclobutyl]oxy-1,2-dihydropyridazin-3-yl]hex-5-ynoxy]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[6-[6-[3-[2-methyl-5-(10-methyl-4-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-13-yl)cyclohepta-1,4,6-trien-1-yl]oxycyclobutyl]oxy-1,2-dihydropyridazin-3-yl]hex-5-ynoxy]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[6-[6-[3-[2-methyl-5-(10-methyl-4-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-13-yl)cyclohepta-1,4,6-trien-1-yl]oxycyclobutyl]oxy-1,2-dihydropyridazin-3-yl]hex-5-ynoxy]isoindole-1,3-dione is CC1=C(OC2CC(OC3=CC=C(C#CCCCCOc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)NN3)C2)C=CC(c2ccc3c(c2)C(C)CCc2ccncc2-3)=CC1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[6-[6-[3-[2-methyl-5-(10-methyl-4-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-13-yl)cyclohepta-1,4,6-trien-1-yl]oxycyclobutyl]oxy-1,2-dihydropyridazin-3-yl]hex-5-ynoxy]isoindole-1,3-dione?

The InChIKey is KZJGHWCQFOOKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H49N5O7/c1-30-8-11-33-22-23-51-29-43(33)39-16-12-34(25-41(30)39)32-10-9-31(2)45(19-13-32)61-37-26-38(27-37)62-47-21-14-35(53-54-47)7-5-3-4-6-24-60-36-15-17-40-42(28-36)50(59)55(49(40)58)44-18-20-46(56)52-48(44)57/h10,12-17,19,21-23,25,28-30,37-38,44,53-54H,3-4,6,8-9,11,18,20,24,26-27H2,1-2H3,(H,52,56,57).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[6-[6-[3-[2-methyl-5-(10-methyl-4-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-13-yl)cyclohepta-1,4,6-trien-1-yl]oxycyclobutyl]oxy-1,2-dihydropyridazin-3-yl]hex-5-ynoxy]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[6-[6-[3-[2-methyl-5-(10-methyl-4-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-13-yl)cyclohepta-1,4,6-trien-1-yl]oxycyclobutyl]oxy-1,2-dihydropyridazin-3-yl]hex-5-ynoxy]isoindole-1,3-dione has a molecular weight of 831.97 g/mol, XLogP of 7.47, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[6-[6-[3-[2-methyl-5-(10-methyl-4-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-13-yl)cyclohepta-1,4,6-trien-1-yl]oxycyclobutyl]oxy-1,2-dihydropyridazin-3-yl]hex-5-ynoxy]isoindole-1,3-dione is sourced from PubChem (CID 155584336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).