2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[2-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxybut-2-ynoxy]ethoxy]azetidin-1-yl]isoindole-1,3-dione

C44H42N6O7 — CID 167697581

About 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[2-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxybut-2-ynoxy]ethoxy]azetidin-1-yl]isoindole-1,3-dione

2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[2-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxybut-2-ynoxy]ethoxy]azetidin-1-yl]isoindole-1,3-dione (PubChem CID 167697581) has the molecular formula C44H42N6O7 and a molecular weight of 766.86 g/mol. Its IUPAC name is 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[2-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxybut-2-ynoxy]ethoxy]azetidin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[2-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxybut-2-ynoxy]ethoxy]azetidin-1-yl]isoindole-1,3-dione
• PubChem CID: 167697581
• Molecular Formula: C44H42N6O7
• Molecular Weight: 766.86 g/mol
• Exact Mass: 766.31
• IUPAC Name: 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[2-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxybut-2-ynoxy]ethoxy]azetidin-1-yl]isoindole-1,3-dione
• SMILES: C=C1CCC(N2C(=O)c3ccc(N4CC(OCCOCC#CCOC5CC(Oc6ccc(-c7ccc8c9cnccc9n(C)c8c7)cn6)C5)C4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C44H42N6O7/c1-27-5-11-39(42(51)47-27)50-43(52)35-10-8-30(20-36(35)44(50)53)49-25-33(26-49)56-18-17-54-15-3-4-16-55-31-21-32(22-31)57-41-12-7-29(23-46-41)28-6-9-34-37-24-45-14-13-38(37)48(2)40(34)19-28/h6-10,12-14,19-20,23-24,31-33,39H,1,5,11,15-18,21-22,25-26H2,2H3,(H,47,51)
• InChIKey: GVOAUBAOVFFEHR-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 137.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.86
LogP ≤ 5	5.03
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[2-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxybut-2-ynoxy]ethoxy]azetidin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[2-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxybut-2-ynoxy]ethoxy]azetidin-1-yl]isoindole-1,3-dione (CID 167697581) is 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[2-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxybut-2-ynoxy]ethoxy]azetidin-1-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[2-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxybut-2-ynoxy]ethoxy]azetidin-1-yl]isoindole-1,3-dione?

The canonical SMILES for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[2-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxybut-2-ynoxy]ethoxy]azetidin-1-yl]isoindole-1,3-dione is C=C1CCC(N2C(=O)c3ccc(N4CC(OCCOCC#CCOC5CC(Oc6ccc(-c7ccc8c9cnccc9n(C)c8c7)cn6)C5)C4)cc3C2=O)C(=O)N1.

What is the InChIKey of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[2-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxybut-2-ynoxy]ethoxy]azetidin-1-yl]isoindole-1,3-dione?

The InChIKey is GVOAUBAOVFFEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42N6O7/c1-27-5-11-39(42(51)47-27)50-43(52)35-10-8-30(20-36(35)44(50)53)49-25-33(26-49)56-18-17-54-15-3-4-16-55-31-21-32(22-31)57-41-12-7-29(23-46-41)28-6-9-34-37-24-45-14-13-38(37)48(2)40(34)19-28/h6-10,12-14,19-20,23-24,31-33,39H,1,5,11,15-18,21-22,25-26H2,2H3,(H,47,51).

What are the key properties of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[2-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxybut-2-ynoxy]ethoxy]azetidin-1-yl]isoindole-1,3-dione?

2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[2-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxybut-2-ynoxy]ethoxy]azetidin-1-yl]isoindole-1,3-dione has a molecular weight of 766.86 g/mol, XLogP of 5.03, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[2-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxybut-2-ynoxy]ethoxy]azetidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 167697581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).