tert-butyl 4-[3,3,3-trifluoro-2-[2-[5-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]pentoxy]ethoxy]propyl]piperidine-1-carboxylate

C37H47F3N4O5 — CID 134489097

IUPACtert-butyl 4-[3,3,3-trifluoro-2-[2-[5-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]pentoxy]ethoxy]propyl]piperidine-1-carboxylate
SMILESCn1c2ccncc2c2ccc(-c3ccc(OCCCCCOCCOC(CC4CCN(C(=O)OC(C)(C)C)CC4)C(F)(F)F)nc3)cc21
InChIInChI=1S/C37H47F3N4O5/c1-36(2,3)49-35(45)44-16-13-26(14-17-44)22-33(37(38,39)40)47-21-20-46-18-6-5-7-19-48-34-11-9-28(24-42-34)27-8-10-29-30-25-41-15-12-31(30)43(4)32(29)23-27/h8-12,15,23-26,33H,5-7,13-14,16-22H2,1-4H3
InChIKeyUDDQABNSGISMGZ-UHFFFAOYSA-N
MW684.80 g/mol
LogP8.34
Rot. Bonds14

About tert-butyl 4-[3,3,3-trifluoro-2-[2-[5-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]pentoxy]ethoxy]propyl]piperidine-1-carboxylate

tert-butyl 4-[3,3,3-trifluoro-2-[2-[5-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]pentoxy]ethoxy]propyl]piperidine-1-carboxylate (PubChem CID 134489097) has the molecular formula C37H47F3N4O5 and a molecular weight of 684.80 g/mol. Its IUPAC name is tert-butyl 4-[3,3,3-trifluoro-2-[2-[5-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]pentoxy]ethoxy]propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3,3,3-trifluoro-2-[2-[5-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]pentoxy]ethoxy]propyl]piperidine-1-carboxylate
PubChem CID134489097
Molecular FormulaC37H47F3N4O5
Molecular Weight684.80 g/mol
Exact Mass684.35
IUPAC Nametert-butyl 4-[3,3,3-trifluoro-2-[2-[5-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]pentoxy]ethoxy]propyl]piperidine-1-carboxylate
SMILESCn1c2ccncc2c2ccc(-c3ccc(OCCCCCOCCOC(CC4CCN(C(=O)OC(C)(C)C)CC4)C(F)(F)F)nc3)cc21
InChIInChI=1S/C37H47F3N4O5/c1-36(2,3)49-35(45)44-16-13-26(14-17-44)22-33(37(38,39)40)47-21-20-46-18-6-5-7-19-48-34-11-9-28(24-42-34)27-8-10-29-30-25-41-15-12-31(30)43(4)32(29)23-27/h8-12,15,23-26,33H,5-7,13-14,16-22H2,1-4H3
InChIKeyUDDQABNSGISMGZ-UHFFFAOYSA-N
XLogP8.34
TPSA87.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.80
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[3,3,3-trifluoro-2-[2-[5-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]pentoxy]ethoxy]propyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3,3,3-trifluoro-2-[2-[5-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]pentoxy]ethoxy]propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3,3,3-trifluoro-2-[2-[5-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]pentoxy]ethoxy]propyl]piperidine-1-carboxylate (CID 134489097) is tert-butyl 4-[3,3,3-trifluoro-2-[2-[5-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]pentoxy]ethoxy]propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3,3,3-trifluoro-2-[2-[5-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]pentoxy]ethoxy]propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3,3,3-trifluoro-2-[2-[5-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]pentoxy]ethoxy]propyl]piperidine-1-carboxylate is Cn1c2ccncc2c2ccc(-c3ccc(OCCCCCOCCOC(CC4CCN(C(=O)OC(C)(C)C)CC4)C(F)(F)F)nc3)cc21.
What is the InChIKey of tert-butyl 4-[3,3,3-trifluoro-2-[2-[5-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]pentoxy]ethoxy]propyl]piperidine-1-carboxylate?
The InChIKey is UDDQABNSGISMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47F3N4O5/c1-36(2,3)49-35(45)44-16-13-26(14-17-44)22-33(37(38,39)40)47-21-20-46-18-6-5-7-19-48-34-11-9-28(24-42-34)27-8-10-29-30-25-41-15-12-31(30)43(4)32(29)23-27/h8-12,15,23-26,33H,5-7,13-14,16-22H2,1-4H3.
What are the key properties of tert-butyl 4-[3,3,3-trifluoro-2-[2-[5-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]pentoxy]ethoxy]propyl]piperidine-1-carboxylate?
tert-butyl 4-[3,3,3-trifluoro-2-[2-[5-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]pentoxy]ethoxy]propyl]piperidine-1-carboxylate has a molecular weight of 684.80 g/mol, XLogP of 8.34, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3,3,3-trifluoro-2-[2-[5-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]pentoxy]ethoxy]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 134489097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).