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

C36H44F2N4O5 — CID 134492789

IUPACtert-butyl 4-[2,2-difluoro-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypentoxy]piperidine-1-carboxylate
SMILESCn1c2ccncc2c2ccc(-c3ccc(OC4CC(OCCCC(F)(F)COC5CCN(C(=O)OC(C)(C)C)CC5)C4)nc3)cc21
InChIInChI=1S/C36H44F2N4O5/c1-35(2,3)47-34(43)42-15-11-26(12-16-42)45-23-36(37,38)13-5-17-44-27-19-28(20-27)46-33-9-7-25(21-40-33)24-6-8-29-30-22-39-14-10-31(30)41(4)32(29)18-24/h6-10,14,18,21-22,26-28H,5,11-13,15-17,19-20,23H2,1-4H3
InChIKeyGPFJAGVRBZUIGG-UHFFFAOYSA-N
MW650.77 g/mol
LogP7.55
Rot. Bonds11

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

tert-butyl 4-[2,2-difluoro-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypentoxy]piperidine-1-carboxylate (PubChem CID 134492789) has the molecular formula C36H44F2N4O5 and a molecular weight of 650.77 g/mol. Its IUPAC name is tert-butyl 4-[2,2-difluoro-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypentoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2,2-difluoro-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypentoxy]piperidine-1-carboxylate
PubChem CID134492789
Molecular FormulaC36H44F2N4O5
Molecular Weight650.77 g/mol
Exact Mass650.33
IUPAC Nametert-butyl 4-[2,2-difluoro-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypentoxy]piperidine-1-carboxylate
SMILESCn1c2ccncc2c2ccc(-c3ccc(OC4CC(OCCCC(F)(F)COC5CCN(C(=O)OC(C)(C)C)CC5)C4)nc3)cc21
InChIInChI=1S/C36H44F2N4O5/c1-35(2,3)47-34(43)42-15-11-26(12-16-42)45-23-36(37,38)13-5-17-44-27-19-28(20-27)46-33-9-7-25(21-40-33)24-6-8-29-30-22-39-14-10-31(30)41(4)32(29)18-24/h6-10,14,18,21-22,26-28H,5,11-13,15-17,19-20,23H2,1-4H3
InChIKeyGPFJAGVRBZUIGG-UHFFFAOYSA-N
XLogP7.55
TPSA87.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.77
LogP ≤ 57.55
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-[2,2-difluoro-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypentoxy]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2,2-difluoro-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypentoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2,2-difluoro-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypentoxy]piperidine-1-carboxylate (CID 134492789) is tert-butyl 4-[2,2-difluoro-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypentoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2,2-difluoro-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypentoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2,2-difluoro-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypentoxy]piperidine-1-carboxylate is Cn1c2ccncc2c2ccc(-c3ccc(OC4CC(OCCCC(F)(F)COC5CCN(C(=O)OC(C)(C)C)CC5)C4)nc3)cc21.
What is the InChIKey of tert-butyl 4-[2,2-difluoro-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypentoxy]piperidine-1-carboxylate?
The InChIKey is GPFJAGVRBZUIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44F2N4O5/c1-35(2,3)47-34(43)42-15-11-26(12-16-42)45-23-36(37,38)13-5-17-44-27-19-28(20-27)46-33-9-7-25(21-40-33)24-6-8-29-30-22-39-14-10-31(30)41(4)32(29)18-24/h6-10,14,18,21-22,26-28H,5,11-13,15-17,19-20,23H2,1-4H3.
What are the key properties of tert-butyl 4-[2,2-difluoro-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypentoxy]piperidine-1-carboxylate?
tert-butyl 4-[2,2-difluoro-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypentoxy]piperidine-1-carboxylate has a molecular weight of 650.77 g/mol, XLogP of 7.55, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2,2-difluoro-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypentoxy]piperidine-1-carboxylate is sourced from PubChem (CID 134492789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).