7-[6-[3-[3-[3-(azetidin-3-yloxy)propoxy]propoxy]cyclobutyl]oxy-3-pyridinyl]-8,9-difluoro-5-methylpyrido[4,3-b]indole

C30H34F2N4O4 — CID 134489277

About 7-[6-[3-[3-[3-(azetidin-3-yloxy)propoxy]propoxy]cyclobutyl]oxy-3-pyridinyl]-8,9-difluoro-5-methylpyrido[4,3-b]indole

7-[6-[3-[3-[3-(azetidin-3-yloxy)propoxy]propoxy]cyclobutyl]oxy-3-pyridinyl]-8,9-difluoro-5-methylpyrido[4,3-b]indole (PubChem CID 134489277) has the molecular formula C30H34F2N4O4 and a molecular weight of 552.62 g/mol. Its IUPAC name is 7-[6-[3-[3-[3-(azetidin-3-yloxy)propoxy]propoxy]cyclobutyl]oxy-3-pyridinyl]-8,9-difluoro-5-methylpyrido[4,3-b]indole.

Molecular Properties

• Compound Name: 7-[6-[3-[3-[3-(azetidin-3-yloxy)propoxy]propoxy]cyclobutyl]oxy-3-pyridinyl]-8,9-difluoro-5-methylpyrido[4,3-b]indole
• PubChem CID: 134489277
• Molecular Formula: C30H34F2N4O4
• Molecular Weight: 552.62 g/mol
• Exact Mass: 552.25
• IUPAC Name: 7-[6-[3-[3-[3-(azetidin-3-yloxy)propoxy]propoxy]cyclobutyl]oxy-3-pyridinyl]-8,9-difluoro-5-methylpyrido[4,3-b]indole
• SMILES: Cn1c2ccncc2c2c(F)c(F)c(-c3ccc(OC4CC(OCCCOCCCOC5CNC5)C4)nc3)cc21
• InChI: InChI=1S/C30H34F2N4O4/c1-36-25-6-7-33-18-24(25)28-26(36)14-23(29(31)30(28)32)19-4-5-27(35-15-19)40-21-12-20(13-21)38-10-2-8-37-9-3-11-39-22-16-34-17-22/h4-7,14-15,18,20-22,34H,2-3,8-13,16-17H2,1H3
• InChIKey: JYLGTGIBDOLDKM-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 79.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.62
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[6-[3-[3-[3-(azetidin-3-yloxy)propoxy]propoxy]cyclobutyl]oxy-3-pyridinyl]-8,9-difluoro-5-methylpyrido[4,3-b]indole?

The IUPAC name of 7-[6-[3-[3-[3-(azetidin-3-yloxy)propoxy]propoxy]cyclobutyl]oxy-3-pyridinyl]-8,9-difluoro-5-methylpyrido[4,3-b]indole (CID 134489277) is 7-[6-[3-[3-[3-(azetidin-3-yloxy)propoxy]propoxy]cyclobutyl]oxy-3-pyridinyl]-8,9-difluoro-5-methylpyrido[4,3-b]indole.

What is the SMILES notation for 7-[6-[3-[3-[3-(azetidin-3-yloxy)propoxy]propoxy]cyclobutyl]oxy-3-pyridinyl]-8,9-difluoro-5-methylpyrido[4,3-b]indole?

The canonical SMILES for 7-[6-[3-[3-[3-(azetidin-3-yloxy)propoxy]propoxy]cyclobutyl]oxy-3-pyridinyl]-8,9-difluoro-5-methylpyrido[4,3-b]indole is Cn1c2ccncc2c2c(F)c(F)c(-c3ccc(OC4CC(OCCCOCCCOC5CNC5)C4)nc3)cc21.

What is the InChIKey of 7-[6-[3-[3-[3-(azetidin-3-yloxy)propoxy]propoxy]cyclobutyl]oxy-3-pyridinyl]-8,9-difluoro-5-methylpyrido[4,3-b]indole?

The InChIKey is JYLGTGIBDOLDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N4O4/c1-36-25-6-7-33-18-24(25)28-26(36)14-23(29(31)30(28)32)19-4-5-27(35-15-19)40-21-12-20(13-21)38-10-2-8-37-9-3-11-39-22-16-34-17-22/h4-7,14-15,18,20-22,34H,2-3,8-13,16-17H2,1H3.

What are the key properties of 7-[6-[3-[3-[3-(azetidin-3-yloxy)propoxy]propoxy]cyclobutyl]oxy-3-pyridinyl]-8,9-difluoro-5-methylpyrido[4,3-b]indole?

7-[6-[3-[3-[3-(azetidin-3-yloxy)propoxy]propoxy]cyclobutyl]oxy-3-pyridinyl]-8,9-difluoro-5-methylpyrido[4,3-b]indole has a molecular weight of 552.62 g/mol, XLogP of 4.78, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[6-[3-[3-[3-(azetidin-3-yloxy)propoxy]propoxy]cyclobutyl]oxy-3-pyridinyl]-8,9-difluoro-5-methylpyrido[4,3-b]indole is sourced from PubChem (CID 134489277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).