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

C43H36N6O7 — CID 165371600

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

3-[3-oxo-5-[2-[3-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 165371600) has the molecular formula C43H36N6O7 and a molecular weight of 748.80 g/mol. Its IUPAC name is 3-[3-oxo-5-[2-[3-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-oxo-5-[2-[3-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 165371600
• Molecular Formula: C43H36N6O7
• Molecular Weight: 748.80 g/mol
• Exact Mass: 748.26
• IUPAC Name: 3-[3-oxo-5-[2-[3-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3ccc(OCCOCC#Cc4ccc(OC5CC(Oc6ccc(-c7ccc8c(c7)[nH]c7ccncc78)cn6)C5)cn4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C43H36N6O7/c50-40-11-10-39(42(51)48-40)49-25-28-3-7-30(21-35(28)43(49)52)54-17-16-53-15-1-2-29-6-8-31(23-45-29)55-32-19-33(20-32)56-41-12-5-27(22-46-41)26-4-9-34-36-24-44-14-13-37(36)47-38(34)18-26/h3-9,12-14,18,21-24,32-33,39,47H,10-11,15-17,19-20,25H2,(H,48,50,51)
• InChIKey: KIIKSZULVIJKDY-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 157.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.80
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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-[3-oxo-5-[2-[3-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-oxo-5-[2-[3-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 165371600) is 3-[3-oxo-5-[2-[3-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[3-oxo-5-[2-[3-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3ccc(OCCOCC#Cc4ccc(OC5CC(Oc6ccc(-c7ccc8c(c7)[nH]c7ccncc78)cn6)C5)cn4)cc3C2=O)C(=O)N1.

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

The InChIKey is KIIKSZULVIJKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36N6O7/c50-40-11-10-39(42(51)48-40)49-25-28-3-7-30(21-35(28)43(49)52)54-17-16-53-15-1-2-29-6-8-31(23-45-29)55-32-19-33(20-32)56-41-12-5-27(22-46-41)26-4-9-34-36-24-44-14-13-37(36)47-38(34)18-26/h3-9,12-14,18,21-24,32-33,39,47H,10-11,15-17,19-20,25H2,(H,48,50,51).

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

3-[3-oxo-5-[2-[3-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 748.80 g/mol, XLogP of 5.37, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-oxo-5-[2-[3-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 165371600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).