2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-[3-[6-methyl-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-3H-isoindol-1-one

C46H42N6O6 — CID 167688622

About 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-[3-[6-methyl-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-3H-isoindol-1-one

2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-[3-[6-methyl-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-3H-isoindol-1-one (PubChem CID 167688622) has the molecular formula C46H42N6O6 and a molecular weight of 774.88 g/mol. Its IUPAC name is 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-[3-[6-methyl-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-[3-[6-methyl-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-3H-isoindol-1-one
• PubChem CID: 167688622
• Molecular Formula: C46H42N6O6
• Molecular Weight: 774.88 g/mol
• Exact Mass: 774.32
• IUPAC Name: 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-[3-[6-methyl-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-3H-isoindol-1-one
• SMILES: C=C1CCC(N2Cc3cc(OCCOCC#Cc4ccc(OC5CC(Oc6ccc(-c7ccc8c9cnccc9n(C)c8c7)cn6)C5)c(C)n4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C46H42N6O6/c1-28-6-13-41(45(53)49-28)52-27-32-21-34(10-12-37(32)46(52)54)56-20-19-55-18-4-5-33-9-14-43(29(2)50-33)57-35-23-36(24-35)58-44-15-8-31(25-48-44)30-7-11-38-39-26-47-17-16-40(39)51(3)42(38)22-30/h7-12,14-17,21-22,25-26,35-36,41H,1,6,13,18-20,23-24,27H2,2-3H3,(H,49,53)
• InChIKey: YPPBCIMPDRLKNB-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 129.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.88
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[2-[3-[6-methyl-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-3H-isoindol-1-one?

The IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-[3-[6-methyl-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-3H-isoindol-1-one (CID 167688622) is 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-[3-[6-methyl-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-3H-isoindol-1-one.

What is the SMILES notation for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-[3-[6-methyl-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-3H-isoindol-1-one?

The canonical SMILES for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-[3-[6-methyl-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-3H-isoindol-1-one is C=C1CCC(N2Cc3cc(OCCOCC#Cc4ccc(OC5CC(Oc6ccc(-c7ccc8c9cnccc9n(C)c8c7)cn6)C5)c(C)n4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-[3-[6-methyl-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-3H-isoindol-1-one?

The InChIKey is YPPBCIMPDRLKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42N6O6/c1-28-6-13-41(45(53)49-28)52-27-32-21-34(10-12-37(32)46(52)54)56-20-19-55-18-4-5-33-9-14-43(29(2)50-33)57-35-23-36(24-35)58-44-15-8-31(25-48-44)30-7-11-38-39-26-47-17-16-40(39)51(3)42(38)22-30/h7-12,14-17,21-22,25-26,35-36,41H,1,6,13,18-20,23-24,27H2,2-3H3,(H,49,53).

What are the key properties of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-[3-[6-methyl-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-3H-isoindol-1-one?

2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-[3-[6-methyl-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-3H-isoindol-1-one has a molecular weight of 774.88 g/mol, XLogP of 6.68, 11 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-[2-[3-[6-methyl-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-3H-isoindol-1-one is sourced from PubChem (CID 167688622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).