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

C45H40N6O7 — CID 134481822

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

3-[6-[2-[3-[5-[3-[[3-methyl-5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 134481822) has the molecular formula C45H40N6O7 and a molecular weight of 776.85 g/mol. Its IUPAC name is 3-[6-[2-[3-[5-[3-[[3-methyl-5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[2-[3-[5-[3-[[3-methyl-5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 134481822
• Molecular Formula: C45H40N6O7
• Molecular Weight: 776.85 g/mol
• Exact Mass: 776.30
• IUPAC Name: 3-[6-[2-[3-[5-[3-[[3-methyl-5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cc1cc(-c2ccc3c4cnccc4n(C)c3c2)cnc1OC1CC(Oc2ccc(C#CCOCCOc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nc2)C1
• InChI: InChI=1S/C45H40N6O7/c1-27-18-29(28-5-9-37-38-25-46-14-13-39(38)50(2)41(37)20-28)23-48-44(27)58-35-21-34(22-35)57-33-7-6-31(47-24-33)4-3-15-55-16-17-56-32-8-10-36-30(19-32)26-51(45(36)54)40-11-12-42(52)49-43(40)53/h5-10,13-14,18-20,23-25,34-35,40H,11-12,15-17,21-22,26H2,1-2H3,(H,49,52,53)
• InChIKey: ZIQCOKZPATXQDR-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 147.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	776.85
LogP ≤ 5	5.69
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 3-[6-[2-[3-[5-[3-[[3-methyl-5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[2-[3-[5-[3-[[3-methyl-5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 134481822) is 3-[6-[2-[3-[5-[3-[[3-methyl-5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[2-[3-[5-[3-[[3-methyl-5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1cc(-c2ccc3c4cnccc4n(C)c3c2)cnc1OC1CC(Oc2ccc(C#CCOCCOc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nc2)C1.

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

The InChIKey is ZIQCOKZPATXQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H40N6O7/c1-27-18-29(28-5-9-37-38-25-46-14-13-39(38)50(2)41(37)20-28)23-48-44(27)58-35-21-34(22-35)57-33-7-6-31(47-24-33)4-3-15-55-16-17-56-32-8-10-36-30(19-32)26-51(45(36)54)40-11-12-42(52)49-43(40)53/h5-10,13-14,18-20,23-25,34-35,40H,11-12,15-17,21-22,26H2,1-2H3,(H,49,52,53).

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

3-[6-[2-[3-[5-[3-[[3-methyl-5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 776.85 g/mol, XLogP of 5.69, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[2-[3-[5-[3-[[3-methyl-5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 134481822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).