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]isoindole-1,3-dione

C46H40N6O7 — CID 167688620

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]isoindole-1,3-dione

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]isoindole-1,3-dione (PubChem CID 167688620) has the molecular formula C46H40N6O7 and a molecular weight of 788.86 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]isoindole-1,3-dione.

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]isoindole-1,3-dione
• PubChem CID: 167688620
• Molecular Formula: C46H40N6O7
• Molecular Weight: 788.86 g/mol
• Exact Mass: 788.30
• 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]isoindole-1,3-dione
• SMILES: C=C1CCC(N2C(=O)c3ccc(OCCOCC#Cc4ccc(OC5CC(Oc6ccc(-c7ccc8c9cnccc9n(C)c8c7)cn6)C5)c(C)n4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C46H40N6O7/c1-27-6-13-40(44(53)49-27)52-45(54)36-12-10-32(24-37(36)46(52)55)57-20-19-56-18-4-5-31-9-14-42(28(2)50-31)58-33-22-34(23-33)59-43-15-8-30(25-48-43)29-7-11-35-38-26-47-17-16-39(38)51(3)41(35)21-29/h7-12,14-17,21,24-26,33-34,40H,1,6,13,18-20,22-23H2,2-3H3,(H,49,53)
• InChIKey: UMGLPUUYADLWCR-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 147.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	788.86
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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'}, {'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]isoindole-1,3-dione?

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]isoindole-1,3-dione (CID 167688620) 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]isoindole-1,3-dione.

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]isoindole-1,3-dione?

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]isoindole-1,3-dione is C=C1CCC(N2C(=O)c3ccc(OCCOCC#Cc4ccc(OC5CC(Oc6ccc(-c7ccc8c9cnccc9n(C)c8c7)cn6)C5)c(C)n4)cc3C2=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]isoindole-1,3-dione?

The InChIKey is UMGLPUUYADLWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40N6O7/c1-27-6-13-40(44(53)49-27)52-45(54)36-12-10-32(24-37(36)46(52)55)57-20-19-56-18-4-5-31-9-14-42(28(2)50-31)58-33-22-34(23-33)59-43-15-8-30(25-48-43)29-7-11-35-38-26-47-17-16-39(38)51(3)41(35)21-29/h7-12,14-17,21,24-26,33-34,40H,1,6,13,18-20,22-23H2,2-3H3,(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]isoindole-1,3-dione?

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]isoindole-1,3-dione has a molecular weight of 788.86 g/mol, XLogP of 6.32, 11 rotatable bonds, 1 hydrogen bond donors, and 11 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]isoindole-1,3-dione is sourced from PubChem (CID 167688620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).