2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[2-[4-[1-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]azetidin-3-yl]oxypiperidin-1-yl]ethyl]piperidin-1-yl]isoindole-1,3-dione

C46H50N8O4 — CID 174192551

About 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[2-[4-[1-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]azetidin-3-yl]oxypiperidin-1-yl]ethyl]piperidin-1-yl]isoindole-1,3-dione

2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[2-[4-[1-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]azetidin-3-yl]oxypiperidin-1-yl]ethyl]piperidin-1-yl]isoindole-1,3-dione (PubChem CID 174192551) has the molecular formula C46H50N8O4 and a molecular weight of 778.96 g/mol. Its IUPAC name is 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[2-[4-[1-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]azetidin-3-yl]oxypiperidin-1-yl]ethyl]piperidin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[2-[4-[1-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]azetidin-3-yl]oxypiperidin-1-yl]ethyl]piperidin-1-yl]isoindole-1,3-dione
• PubChem CID: 174192551
• Molecular Formula: C46H50N8O4
• Molecular Weight: 778.96 g/mol
• Exact Mass: 778.40
• IUPAC Name: 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[2-[4-[1-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]azetidin-3-yl]oxypiperidin-1-yl]ethyl]piperidin-1-yl]isoindole-1,3-dione
• SMILES: C=C1CCC(N2C(=O)c3ccc(N4CCC(CCN5CCC(OC6CN(c7ccc(-c8ccc9c%10cnccc%10n(C)c9c8)cn7)C6)CC5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C46H50N8O4/c1-29-3-9-41(44(55)49-29)54-45(56)37-8-6-33(24-38(37)46(54)57)52-21-13-30(14-22-52)12-18-51-19-15-34(16-20-51)58-35-27-53(28-35)43-10-5-32(25-48-43)31-4-7-36-39-26-47-17-11-40(39)50(2)42(36)23-31/h4-8,10-11,17,23-26,30,34-35,41H,1,3,9,12-16,18-22,27-28H2,2H3,(H,49,55)
• InChIKey: LNVBPGDZGLZHRS-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 116.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.96
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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-[4-[2-[4-[1-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]azetidin-3-yl]oxypiperidin-1-yl]ethyl]piperidin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[2-[4-[1-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]azetidin-3-yl]oxypiperidin-1-yl]ethyl]piperidin-1-yl]isoindole-1,3-dione (CID 174192551) is 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[2-[4-[1-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]azetidin-3-yl]oxypiperidin-1-yl]ethyl]piperidin-1-yl]isoindole-1,3-dione.

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

The canonical SMILES for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[2-[4-[1-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]azetidin-3-yl]oxypiperidin-1-yl]ethyl]piperidin-1-yl]isoindole-1,3-dione is C=C1CCC(N2C(=O)c3ccc(N4CCC(CCN5CCC(OC6CN(c7ccc(-c8ccc9c%10cnccc%10n(C)c9c8)cn7)C6)CC5)CC4)cc3C2=O)C(=O)N1.

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

The InChIKey is LNVBPGDZGLZHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50N8O4/c1-29-3-9-41(44(55)49-29)54-45(56)37-8-6-33(24-38(37)46(54)57)52-21-13-30(14-22-52)12-18-51-19-15-34(16-20-51)58-35-27-53(28-35)43-10-5-32(25-48-43)31-4-7-36-39-26-47-17-11-40(39)50(2)42(36)23-31/h4-8,10-11,17,23-26,30,34-35,41H,1,3,9,12-16,18-22,27-28H2,2H3,(H,49,55).

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

2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[2-[4-[1-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]azetidin-3-yl]oxypiperidin-1-yl]ethyl]piperidin-1-yl]isoindole-1,3-dione has a molecular weight of 778.96 g/mol, XLogP of 6.15, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[2-[4-[1-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]azetidin-3-yl]oxypiperidin-1-yl]ethyl]piperidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 174192551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).