2-(2,6-dioxopiperidin-3-yl)-5-[6-[6-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypyridazin-3-yl]hex-5-ynoxy]isoindole-1,3-dione

C44H37N7O7 — CID 134481317

About 2-(2,6-dioxopiperidin-3-yl)-5-[6-[6-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypyridazin-3-yl]hex-5-ynoxy]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[6-[6-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypyridazin-3-yl]hex-5-ynoxy]isoindole-1,3-dione (PubChem CID 134481317) has the molecular formula C44H37N7O7 and a molecular weight of 775.82 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[6-[6-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypyridazin-3-yl]hex-5-ynoxy]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[6-[6-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypyridazin-3-yl]hex-5-ynoxy]isoindole-1,3-dione
• PubChem CID: 134481317
• Molecular Formula: C44H37N7O7
• Molecular Weight: 775.82 g/mol
• Exact Mass: 775.28
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[6-[6-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypyridazin-3-yl]hex-5-ynoxy]isoindole-1,3-dione
• SMILES: Cn1c2ccncc2c2ccc(-c3ccc(OC4CC(Oc5ccc(C#CCCCCOc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)nn5)C4)nc3)cc21
• InChI: InChI=1S/C44H37N7O7/c1-50-36-17-18-45-25-35(36)32-11-7-26(20-38(32)50)27-8-15-40(46-24-27)57-30-21-31(22-30)58-41-16-9-28(48-49-41)6-4-2-3-5-19-56-29-10-12-33-34(23-29)44(55)51(43(33)54)37-13-14-39(52)47-42(37)53/h7-12,15-18,20,23-25,30-31,37H,2-3,5,13-14,19,21-22H2,1H3,(H,47,52,53)
• InChIKey: FYUWZHUQPNWXAS-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 167.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	775.82
LogP ≤ 5	5.57
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'}, {'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-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypyridazin-3-yl]hex-5-ynoxy]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[6-[6-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypyridazin-3-yl]hex-5-ynoxy]isoindole-1,3-dione (CID 134481317) is 2-(2,6-dioxopiperidin-3-yl)-5-[6-[6-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypyridazin-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-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypyridazin-3-yl]hex-5-ynoxy]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[6-[6-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypyridazin-3-yl]hex-5-ynoxy]isoindole-1,3-dione is Cn1c2ccncc2c2ccc(-c3ccc(OC4CC(Oc5ccc(C#CCCCCOc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)nn5)C4)nc3)cc21.

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

The InChIKey is FYUWZHUQPNWXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37N7O7/c1-50-36-17-18-45-25-35(36)32-11-7-26(20-38(32)50)27-8-15-40(46-24-27)57-30-21-31(22-30)58-41-16-9-28(48-49-41)6-4-2-3-5-19-56-29-10-12-33-34(23-29)44(55)51(43(33)54)37-13-14-39(52)47-42(37)53/h7-12,15-18,20,23-25,30-31,37H,2-3,5,13-14,19,21-22H2,1H3,(H,47,52,53).

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

2-(2,6-dioxopiperidin-3-yl)-5-[6-[6-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypyridazin-3-yl]hex-5-ynoxy]isoindole-1,3-dione has a molecular weight of 775.82 g/mol, XLogP of 5.57, 11 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-[6-[6-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypyridazin-3-yl]hex-5-ynoxy]isoindole-1,3-dione is sourced from PubChem (CID 134481317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).