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

C47H42N8O6 — CID 167625144

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

2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pyrimidin-2-yl]prop-2-ynoxy]isoindole-1,3-dione (PubChem CID 167625144) has the molecular formula C47H42N8O6 and a molecular weight of 814.90 g/mol. Its IUPAC name is 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pyrimidin-2-yl]prop-2-ynoxy]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pyrimidin-2-yl]prop-2-ynoxy]isoindole-1,3-dione
• PubChem CID: 167625144
• Molecular Formula: C47H42N8O6
• Molecular Weight: 814.90 g/mol
• Exact Mass: 814.32
• IUPAC Name: 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pyrimidin-2-yl]prop-2-ynoxy]isoindole-1,3-dione
• SMILES: C=C1CCC(N2C(=O)c3ccc(OCC#Cc4nccc(N5CCC(OC6CC(Oc7ccc(-c8ccc9c%10cnccc%10n(C)c9c8)cn7)C6)CC5)n4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C47H42N8O6/c1-28-5-11-40(45(56)51-28)55-46(57)36-10-8-32(25-37(36)47(55)58)59-21-3-4-42-49-18-14-43(52-42)54-19-15-31(16-20-54)60-33-23-34(24-33)61-44-12-7-30(26-50-44)29-6-9-35-38-27-48-17-13-39(38)53(2)41(35)22-29/h6-10,12-14,17-18,22,25-27,31,33-34,40H,1,5,11,15-16,19-21,23-24H2,2H3,(H,51,56)
• InChIKey: OBSCMEUVOYRXIQ-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 153.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	814.90
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pyrimidin-2-yl]prop-2-ynoxy]isoindole-1,3-dione?

The IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pyrimidin-2-yl]prop-2-ynoxy]isoindole-1,3-dione (CID 167625144) is 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pyrimidin-2-yl]prop-2-ynoxy]isoindole-1,3-dione.

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

The canonical SMILES for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pyrimidin-2-yl]prop-2-ynoxy]isoindole-1,3-dione is C=C1CCC(N2C(=O)c3ccc(OCC#Cc4nccc(N5CCC(OC6CC(Oc7ccc(-c8ccc9c%10cnccc%10n(C)c9c8)cn7)C6)CC5)n4)cc3C2=O)C(=O)N1.

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

The InChIKey is OBSCMEUVOYRXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H42N8O6/c1-28-5-11-40(45(56)51-28)55-46(57)36-10-8-32(25-37(36)47(55)58)59-21-3-4-42-49-18-14-43(52-42)54-19-15-31(16-20-54)60-33-23-34(24-33)61-44-12-7-30(26-50-44)29-6-9-35-38-27-48-17-13-39(38)53(2)41(35)22-29/h6-10,12-14,17-18,22,25-27,31,33-34,40H,1,5,11,15-16,19-21,23-24H2,2H3,(H,51,56).

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

2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pyrimidin-2-yl]prop-2-ynoxy]isoindole-1,3-dione has a molecular weight of 814.90 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pyrimidin-2-yl]prop-2-ynoxy]isoindole-1,3-dione is sourced from PubChem (CID 167625144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).