4,11,26-trioxa-1,14,17,21-tetrazatricyclo[12.9.5.05,10]octacosa-5,7,9-triene

C21H36N4O3 — CID 174302146

IUPAC4,11,26-trioxa-1,14,17,21-tetrazatricyclo[12.9.5.05,10]octacosa-5,7,9-triene
SMILESc1ccc2c(c1)OCCN1CCNCCCNCCN(CCOCC1)CCO2
InChIInChI=1S/C21H36N4O3/c1-2-5-21-20(4-1)27-18-14-24-10-8-22-6-3-7-23-9-11-25(15-19-28-21)13-17-26-16-12-24/h1-2,4-5,22-23H,3,6-19H2
InChIKeyOBLRDCOKHOOGRH-UHFFFAOYSA-N
MW392.54 g/mol
LogP0.66
Rot. Bonds

About 4,11,26-trioxa-1,14,17,21-tetrazatricyclo[12.9.5.05,10]octacosa-5,7,9-triene

4,11,26-trioxa-1,14,17,21-tetrazatricyclo[12.9.5.05,10]octacosa-5,7,9-triene (PubChem CID 174302146) has the molecular formula C21H36N4O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is 4,11,26-trioxa-1,14,17,21-tetrazatricyclo[12.9.5.05,10]octacosa-5,7,9-triene.

Molecular Properties

Compound Name4,11,26-trioxa-1,14,17,21-tetrazatricyclo[12.9.5.05,10]octacosa-5,7,9-triene
PubChem CID174302146
Molecular FormulaC21H36N4O3
Molecular Weight392.54 g/mol
Exact Mass392.28
IUPAC Name4,11,26-trioxa-1,14,17,21-tetrazatricyclo[12.9.5.05,10]octacosa-5,7,9-triene
SMILESc1ccc2c(c1)OCCN1CCNCCCNCCN(CCOCC1)CCO2
InChIInChI=1S/C21H36N4O3/c1-2-5-21-20(4-1)27-18-14-24-10-8-22-6-3-7-23-9-11-25(15-19-28-21)13-17-26-16-12-24/h1-2,4-5,22-23H,3,6-19H2
InChIKeyOBLRDCOKHOOGRH-UHFFFAOYSA-N
XLogP0.66
TPSA58.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,11,26-trioxa-1,14,17,21-tetrazatricyclo[12.9.5.05,10]octacosa-5,7,9-triene?
The IUPAC name of 4,11,26-trioxa-1,14,17,21-tetrazatricyclo[12.9.5.05,10]octacosa-5,7,9-triene (CID 174302146) is 4,11,26-trioxa-1,14,17,21-tetrazatricyclo[12.9.5.05,10]octacosa-5,7,9-triene.
What is the SMILES notation for 4,11,26-trioxa-1,14,17,21-tetrazatricyclo[12.9.5.05,10]octacosa-5,7,9-triene?
The canonical SMILES for 4,11,26-trioxa-1,14,17,21-tetrazatricyclo[12.9.5.05,10]octacosa-5,7,9-triene is c1ccc2c(c1)OCCN1CCNCCCNCCN(CCOCC1)CCO2.
What is the InChIKey of 4,11,26-trioxa-1,14,17,21-tetrazatricyclo[12.9.5.05,10]octacosa-5,7,9-triene?
The InChIKey is OBLRDCOKHOOGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3/c1-2-5-21-20(4-1)27-18-14-24-10-8-22-6-3-7-23-9-11-25(15-19-28-21)13-17-26-16-12-24/h1-2,4-5,22-23H,3,6-19H2.
What are the key properties of 4,11,26-trioxa-1,14,17,21-tetrazatricyclo[12.9.5.05,10]octacosa-5,7,9-triene?
4,11,26-trioxa-1,14,17,21-tetrazatricyclo[12.9.5.05,10]octacosa-5,7,9-triene has a molecular weight of 392.54 g/mol, XLogP of 0.66, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11,26-trioxa-1,14,17,21-tetrazatricyclo[12.9.5.05,10]octacosa-5,7,9-triene is sourced from PubChem (CID 174302146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).