5-methyl-3-[2-[4-methyl-3-[1-methyl-5-[4-methyl-1-[6-(5-methyl-1,2-oxazol-3-yl)hexyl]piperazin-2-yl]-4-[2-[2-(5-methyl-1,2-oxazol-3-yl)ethoxy]ethyl]piperazin-2-yl]piperazin-1-yl]ethoxymethyl]-1,2-oxazole

C40H67N9O5 — CID 146331941

IUPAC5-methyl-3-[2-[4-methyl-3-[1-methyl-5-[4-methyl-1-[6-(5-methyl-1,2-oxazol-3-yl)hexyl]piperazin-2-yl]-4-[2-[2-(5-methyl-1,2-oxazol-3-yl)ethoxy]ethyl]piperazin-2-yl]piperazin-1-yl]ethoxymethyl]-1,2-oxazole
SMILESCc1cc(CCCCCCN2CCN(C)CC2C2CN(C)C(C3CN(CCOCc4cc(C)on4)CCN3C)CN2CCOCCc2cc(C)on2)no1
InChIInChI=1S/C40H67N9O5/c1-31-23-34(41-52-31)11-9-7-8-10-13-48-17-14-44(4)26-39(48)40-27-46(6)38(29-49(40)19-22-50-20-12-35-24-32(2)53-42-35)37-28-47(16-15-45(37)5)18-21-51-30-36-25-33(3)54-43-36/h23-25,37-40H,7-22,26-30H2,1-6H3
InChIKeyIUHUAJOQYSEFGF-UHFFFAOYSA-N
MW754.03 g/mol
LogP3.37
Rot. Bonds20

About 5-methyl-3-[2-[4-methyl-3-[1-methyl-5-[4-methyl-1-[6-(5-methyl-1,2-oxazol-3-yl)hexyl]piperazin-2-yl]-4-[2-[2-(5-methyl-1,2-oxazol-3-yl)ethoxy]ethyl]piperazin-2-yl]piperazin-1-yl]ethoxymethyl]-1,2-oxazole

5-methyl-3-[2-[4-methyl-3-[1-methyl-5-[4-methyl-1-[6-(5-methyl-1,2-oxazol-3-yl)hexyl]piperazin-2-yl]-4-[2-[2-(5-methyl-1,2-oxazol-3-yl)ethoxy]ethyl]piperazin-2-yl]piperazin-1-yl]ethoxymethyl]-1,2-oxazole (PubChem CID 146331941) has the molecular formula C40H67N9O5 and a molecular weight of 754.03 g/mol. Its IUPAC name is 5-methyl-3-[2-[4-methyl-3-[1-methyl-5-[4-methyl-1-[6-(5-methyl-1,2-oxazol-3-yl)hexyl]piperazin-2-yl]-4-[2-[2-(5-methyl-1,2-oxazol-3-yl)ethoxy]ethyl]piperazin-2-yl]piperazin-1-yl]ethoxymethyl]-1,2-oxazole.

Molecular Properties

Compound Name5-methyl-3-[2-[4-methyl-3-[1-methyl-5-[4-methyl-1-[6-(5-methyl-1,2-oxazol-3-yl)hexyl]piperazin-2-yl]-4-[2-[2-(5-methyl-1,2-oxazol-3-yl)ethoxy]ethyl]piperazin-2-yl]piperazin-1-yl]ethoxymethyl]-1,2-oxazole
PubChem CID146331941
Molecular FormulaC40H67N9O5
Molecular Weight754.03 g/mol
Exact Mass753.53
IUPAC Name5-methyl-3-[2-[4-methyl-3-[1-methyl-5-[4-methyl-1-[6-(5-methyl-1,2-oxazol-3-yl)hexyl]piperazin-2-yl]-4-[2-[2-(5-methyl-1,2-oxazol-3-yl)ethoxy]ethyl]piperazin-2-yl]piperazin-1-yl]ethoxymethyl]-1,2-oxazole
SMILESCc1cc(CCCCCCN2CCN(C)CC2C2CN(C)C(C3CN(CCOCc4cc(C)on4)CCN3C)CN2CCOCCc2cc(C)on2)no1
InChIInChI=1S/C40H67N9O5/c1-31-23-34(41-52-31)11-9-7-8-10-13-48-17-14-44(4)26-39(48)40-27-46(6)38(29-49(40)19-22-50-20-12-35-24-32(2)53-42-35)37-28-47(16-15-45(37)5)18-21-51-30-36-25-33(3)54-43-36/h23-25,37-40H,7-22,26-30H2,1-6H3
InChIKeyIUHUAJOQYSEFGF-UHFFFAOYSA-N
XLogP3.37
TPSA115.99 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.03
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-methyl-3-[2-[4-methyl-3-[1-methyl-5-[4-methyl-1-[6-(5-methyl-1,2-oxazol-3-yl)hexyl]piperazin-2-yl]-4-[2-[2-(5-methyl-1,2-oxazol-3-yl)ethoxy]ethyl]piperazin-2-yl]piperazin-1-yl]ethoxymethyl]-1,2-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[2-[4-methyl-3-[1-methyl-5-[4-methyl-1-[6-(5-methyl-1,2-oxazol-3-yl)hexyl]piperazin-2-yl]-4-[2-[2-(5-methyl-1,2-oxazol-3-yl)ethoxy]ethyl]piperazin-2-yl]piperazin-1-yl]ethoxymethyl]-1,2-oxazole?
The IUPAC name of 5-methyl-3-[2-[4-methyl-3-[1-methyl-5-[4-methyl-1-[6-(5-methyl-1,2-oxazol-3-yl)hexyl]piperazin-2-yl]-4-[2-[2-(5-methyl-1,2-oxazol-3-yl)ethoxy]ethyl]piperazin-2-yl]piperazin-1-yl]ethoxymethyl]-1,2-oxazole (CID 146331941) is 5-methyl-3-[2-[4-methyl-3-[1-methyl-5-[4-methyl-1-[6-(5-methyl-1,2-oxazol-3-yl)hexyl]piperazin-2-yl]-4-[2-[2-(5-methyl-1,2-oxazol-3-yl)ethoxy]ethyl]piperazin-2-yl]piperazin-1-yl]ethoxymethyl]-1,2-oxazole.
What is the SMILES notation for 5-methyl-3-[2-[4-methyl-3-[1-methyl-5-[4-methyl-1-[6-(5-methyl-1,2-oxazol-3-yl)hexyl]piperazin-2-yl]-4-[2-[2-(5-methyl-1,2-oxazol-3-yl)ethoxy]ethyl]piperazin-2-yl]piperazin-1-yl]ethoxymethyl]-1,2-oxazole?
The canonical SMILES for 5-methyl-3-[2-[4-methyl-3-[1-methyl-5-[4-methyl-1-[6-(5-methyl-1,2-oxazol-3-yl)hexyl]piperazin-2-yl]-4-[2-[2-(5-methyl-1,2-oxazol-3-yl)ethoxy]ethyl]piperazin-2-yl]piperazin-1-yl]ethoxymethyl]-1,2-oxazole is Cc1cc(CCCCCCN2CCN(C)CC2C2CN(C)C(C3CN(CCOCc4cc(C)on4)CCN3C)CN2CCOCCc2cc(C)on2)no1.
What is the InChIKey of 5-methyl-3-[2-[4-methyl-3-[1-methyl-5-[4-methyl-1-[6-(5-methyl-1,2-oxazol-3-yl)hexyl]piperazin-2-yl]-4-[2-[2-(5-methyl-1,2-oxazol-3-yl)ethoxy]ethyl]piperazin-2-yl]piperazin-1-yl]ethoxymethyl]-1,2-oxazole?
The InChIKey is IUHUAJOQYSEFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H67N9O5/c1-31-23-34(41-52-31)11-9-7-8-10-13-48-17-14-44(4)26-39(48)40-27-46(6)38(29-49(40)19-22-50-20-12-35-24-32(2)53-42-35)37-28-47(16-15-45(37)5)18-21-51-30-36-25-33(3)54-43-36/h23-25,37-40H,7-22,26-30H2,1-6H3.
What are the key properties of 5-methyl-3-[2-[4-methyl-3-[1-methyl-5-[4-methyl-1-[6-(5-methyl-1,2-oxazol-3-yl)hexyl]piperazin-2-yl]-4-[2-[2-(5-methyl-1,2-oxazol-3-yl)ethoxy]ethyl]piperazin-2-yl]piperazin-1-yl]ethoxymethyl]-1,2-oxazole?
5-methyl-3-[2-[4-methyl-3-[1-methyl-5-[4-methyl-1-[6-(5-methyl-1,2-oxazol-3-yl)hexyl]piperazin-2-yl]-4-[2-[2-(5-methyl-1,2-oxazol-3-yl)ethoxy]ethyl]piperazin-2-yl]piperazin-1-yl]ethoxymethyl]-1,2-oxazole has a molecular weight of 754.03 g/mol, XLogP of 3.37, 20 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[2-[4-methyl-3-[1-methyl-5-[4-methyl-1-[6-(5-methyl-1,2-oxazol-3-yl)hexyl]piperazin-2-yl]-4-[2-[2-(5-methyl-1,2-oxazol-3-yl)ethoxy]ethyl]piperazin-2-yl]piperazin-1-yl]ethoxymethyl]-1,2-oxazole is sourced from PubChem (CID 146331941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).