2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[6-[3-[4-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]propoxy]-3-pyridinyl]methoxy]isoindole-1,3-dione

C46H46N8O6 — CID 167588856

About 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[6-[3-[4-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]propoxy]-3-pyridinyl]methoxy]isoindole-1,3-dione

2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[6-[3-[4-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]propoxy]-3-pyridinyl]methoxy]isoindole-1,3-dione (PubChem CID 167588856) has the molecular formula C46H46N8O6 and a molecular weight of 806.92 g/mol. Its IUPAC name is 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[6-[3-[4-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]propoxy]-3-pyridinyl]methoxy]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[6-[3-[4-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]propoxy]-3-pyridinyl]methoxy]isoindole-1,3-dione
• PubChem CID: 167588856
• Molecular Formula: C46H46N8O6
• Molecular Weight: 806.92 g/mol
• Exact Mass: 806.35
• IUPAC Name: 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[6-[3-[4-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]propoxy]-3-pyridinyl]methoxy]isoindole-1,3-dione
• SMILES: C=C1CCC(N2C(=O)c3ccc(OCc4ccc(OCCCN5CCN(CCOc6ccc(-c7ccc8c9cnccc9n(C)c8c7)cn6)CC5)nc4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C46H46N8O6/c1-30-4-11-40(44(55)50-30)54-45(56)36-10-8-34(25-37(36)46(54)57)60-29-31-5-12-42(48-26-31)58-22-3-16-52-17-19-53(20-18-52)21-23-59-43-13-7-33(27-49-43)32-6-9-35-38-28-47-15-14-39(38)51(2)41(35)24-32/h5-10,12-15,24-28,40H,1,3-4,11,16-23,29H2,2H3,(H,50,55)
• InChIKey: AFTJNSGLJDSHFC-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 144.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	806.92
LogP ≤ 5	5.62
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-(6-methylidene-2-oxopiperidin-3-yl)-5-[[6-[3-[4-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]propoxy]-3-pyridinyl]methoxy]isoindole-1,3-dione?

The IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[6-[3-[4-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]propoxy]-3-pyridinyl]methoxy]isoindole-1,3-dione (CID 167588856) is 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[6-[3-[4-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]propoxy]-3-pyridinyl]methoxy]isoindole-1,3-dione.

What is the SMILES notation for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[6-[3-[4-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]propoxy]-3-pyridinyl]methoxy]isoindole-1,3-dione?

The canonical SMILES for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[6-[3-[4-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]propoxy]-3-pyridinyl]methoxy]isoindole-1,3-dione is C=C1CCC(N2C(=O)c3ccc(OCc4ccc(OCCCN5CCN(CCOc6ccc(-c7ccc8c9cnccc9n(C)c8c7)cn6)CC5)nc4)cc3C2=O)C(=O)N1.

What is the InChIKey of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[6-[3-[4-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]propoxy]-3-pyridinyl]methoxy]isoindole-1,3-dione?

The InChIKey is AFTJNSGLJDSHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46N8O6/c1-30-4-11-40(44(55)50-30)54-45(56)36-10-8-34(25-37(36)46(54)57)60-29-31-5-12-42(48-26-31)58-22-3-16-52-17-19-53(20-18-52)21-23-59-43-13-7-33(27-49-43)32-6-9-35-38-28-47-15-14-39(38)51(2)41(35)24-32/h5-10,12-15,24-28,40H,1,3-4,11,16-23,29H2,2H3,(H,50,55).

What are the key properties of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[6-[3-[4-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]propoxy]-3-pyridinyl]methoxy]isoindole-1,3-dione?

2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[6-[3-[4-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]propoxy]-3-pyridinyl]methoxy]isoindole-1,3-dione has a molecular weight of 806.92 g/mol, XLogP of 5.62, 14 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-[[6-[3-[4-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]propoxy]-3-pyridinyl]methoxy]isoindole-1,3-dione is sourced from PubChem (CID 167588856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).