tert-butyl 4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidine-1-carboxylate

C32H35F3N4O4 — CID 134489031

About tert-butyl 4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidine-1-carboxylate

tert-butyl 4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidine-1-carboxylate (PubChem CID 134489031) has the molecular formula C32H35F3N4O4 and a molecular weight of 596.65 g/mol. Its IUPAC name is tert-butyl 4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidine-1-carboxylate
• PubChem CID: 134489031
• Molecular Formula: C32H35F3N4O4
• Molecular Weight: 596.65 g/mol
• Exact Mass: 596.26
• IUPAC Name: tert-butyl 4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidine-1-carboxylate
• SMILES: Cn1c2ccncc2c2ccc(-c3cnc(OC4CC(OC5CCN(C(=O)OC(C)(C)C)CC5)C4)c(C(F)(F)F)c3)cc21
• InChI: InChI=1S/C32H35F3N4O4/c1-31(2,3)43-30(40)39-11-8-21(9-12-39)41-22-15-23(16-22)42-29-26(32(33,34)35)13-20(17-37-29)19-5-6-24-25-18-36-10-7-27(25)38(4)28(24)14-19/h5-7,10,13-14,17-18,21-23H,8-9,11-12,15-16H2,1-4H3
• InChIKey: FOOXKSBBIRSNIH-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 78.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.65
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidine-1-carboxylate (CID 134489031) is tert-butyl 4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidine-1-carboxylate is Cn1c2ccncc2c2ccc(-c3cnc(OC4CC(OC5CCN(C(=O)OC(C)(C)C)CC5)C4)c(C(F)(F)F)c3)cc21.

What is the InChIKey of tert-butyl 4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidine-1-carboxylate?

The InChIKey is FOOXKSBBIRSNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N4O4/c1-31(2,3)43-30(40)39-11-8-21(9-12-39)41-22-15-23(16-22)42-29-26(32(33,34)35)13-20(17-37-29)19-5-6-24-25-18-36-10-7-27(25)38(4)28(24)14-19/h5-7,10,13-14,17-18,21-23H,8-9,11-12,15-16H2,1-4H3.

What are the key properties of tert-butyl 4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidine-1-carboxylate?

tert-butyl 4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidine-1-carboxylate has a molecular weight of 596.65 g/mol, XLogP of 7.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 134489031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).