6-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]prop-1-ynyl]-4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pyridine-3-carbonitrile

C49H44N8O5 — CID 167671143

About 6-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]prop-1-ynyl]-4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pyridine-3-carbonitrile

6-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]prop-1-ynyl]-4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pyridine-3-carbonitrile (PubChem CID 167671143) has the molecular formula C49H44N8O5 and a molecular weight of 824.94 g/mol. Its IUPAC name is 6-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]prop-1-ynyl]-4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]prop-1-ynyl]-4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 167671143
• Molecular Formula: C49H44N8O5
• Molecular Weight: 824.94 g/mol
• Exact Mass: 824.34
• IUPAC Name: 6-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]prop-1-ynyl]-4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pyridine-3-carbonitrile
• SMILES: C=C1CCC(N2Cc3cc(OCC#Cc4cc(N5CCC(OC6CC(Oc7ccc(-c8ccc9c%10cnccc%10n(C)c9c8)cn7)C6)CC5)c(C#N)cn4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C49H44N8O5/c1-30-5-11-44(48(58)54-30)57-29-33-20-37(8-10-40(33)49(57)59)60-19-3-4-35-22-45(34(25-50)27-52-35)56-17-14-36(15-18-56)61-38-23-39(24-38)62-47-12-7-32(26-53-47)31-6-9-41-42-28-51-16-13-43(42)55(2)46(41)21-31/h6-10,12-13,16,20-22,26-28,36,38-39,44H,1,5,11,14-15,17-19,23-24,29H2,2H3,(H,54,58)
• InChIKey: WZBHAQQGYBQVGY-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 147.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	824.94
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]prop-1-ynyl]-4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]prop-1-ynyl]-4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pyridine-3-carbonitrile (CID 167671143) is 6-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]prop-1-ynyl]-4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]prop-1-ynyl]-4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]prop-1-ynyl]-4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pyridine-3-carbonitrile is C=C1CCC(N2Cc3cc(OCC#Cc4cc(N5CCC(OC6CC(Oc7ccc(-c8ccc9c%10cnccc%10n(C)c9c8)cn7)C6)CC5)c(C#N)cn4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 6-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]prop-1-ynyl]-4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pyridine-3-carbonitrile?

The InChIKey is WZBHAQQGYBQVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H44N8O5/c1-30-5-11-44(48(58)54-30)57-29-33-20-37(8-10-40(33)49(57)59)60-19-3-4-35-22-45(34(25-50)27-52-35)56-17-14-36(15-18-56)61-38-23-39(24-38)62-47-12-7-32(26-53-47)31-6-9-41-42-28-51-16-13-43(42)55(2)46(41)21-31/h6-10,12-13,16,20-22,26-28,36,38-39,44H,1,5,11,14-15,17-19,23-24,29H2,2H3,(H,54,58).

What are the key properties of 6-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]prop-1-ynyl]-4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pyridine-3-carbonitrile?

6-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]prop-1-ynyl]-4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 824.94 g/mol, XLogP of 6.83, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]prop-1-ynyl]-4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 167671143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).