2,5,8,11,22,25-hexaoxa-19,28-diazatricyclo[28.4.0.012,17]tetratriaconta-1(34),12,14,16,30,32-hexaene-18,29-dione

C26H34N2O8 — CID 10505622

IUPAC2,5,8,11,22,25-hexaoxa-19,28-diazatricyclo[28.4.0.012,17]tetratriaconta-1(34),12,14,16,30,32-hexaene-18,29-dione
SMILESO=C1NCCOCCOCCNC(=O)c2ccccc2OCCOCCOCCOc2ccccc21
InChIInChI=1S/C26H34N2O8/c29-25-21-5-1-3-7-23(21)35-19-17-33-15-16-34-18-20-36-24-8-4-2-6-22(24)26(30)28-10-12-32-14-13-31-11-9-27-25/h1-8H,9-20H2,(H,27,29)(H,28,30)
InChIKeyXSRCBNCQLQOVCS-UHFFFAOYSA-N
MW502.56 g/mol
LogP1.68
Rot. Bonds

About 2,5,8,11,22,25-hexaoxa-19,28-diazatricyclo[28.4.0.012,17]tetratriaconta-1(34),12,14,16,30,32-hexaene-18,29-dione

2,5,8,11,22,25-hexaoxa-19,28-diazatricyclo[28.4.0.012,17]tetratriaconta-1(34),12,14,16,30,32-hexaene-18,29-dione (PubChem CID 10505622) has the molecular formula C26H34N2O8 and a molecular weight of 502.56 g/mol. Its IUPAC name is 2,5,8,11,22,25-hexaoxa-19,28-diazatricyclo[28.4.0.012,17]tetratriaconta-1(34),12,14,16,30,32-hexaene-18,29-dione.

Molecular Properties

Compound Name2,5,8,11,22,25-hexaoxa-19,28-diazatricyclo[28.4.0.012,17]tetratriaconta-1(34),12,14,16,30,32-hexaene-18,29-dione
PubChem CID10505622
Molecular FormulaC26H34N2O8
Molecular Weight502.56 g/mol
Exact Mass502.23
IUPAC Name2,5,8,11,22,25-hexaoxa-19,28-diazatricyclo[28.4.0.012,17]tetratriaconta-1(34),12,14,16,30,32-hexaene-18,29-dione
SMILESO=C1NCCOCCOCCNC(=O)c2ccccc2OCCOCCOCCOc2ccccc21
InChIInChI=1S/C26H34N2O8/c29-25-21-5-1-3-7-23(21)35-19-17-33-15-16-34-18-20-36-24-8-4-2-6-22(24)26(30)28-10-12-32-14-13-31-11-9-27-25/h1-8H,9-20H2,(H,27,29)(H,28,30)
InChIKeyXSRCBNCQLQOVCS-UHFFFAOYSA-N
XLogP1.68
TPSA113.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.56
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2,5,8,11,22,25-hexaoxa-19,28-diazatricyclo[28.4.0.012,17]tetratriaconta-1(34),12,14,16,30,32-hexaene-18,29-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,5,8,11,22,25-hexaoxa-19,28-diazatricyclo[28.4.0.012,17]tetratriaconta-1(34),12,14,16,30,32-hexaene-18,29-dione?
The IUPAC name of 2,5,8,11,22,25-hexaoxa-19,28-diazatricyclo[28.4.0.012,17]tetratriaconta-1(34),12,14,16,30,32-hexaene-18,29-dione (CID 10505622) is 2,5,8,11,22,25-hexaoxa-19,28-diazatricyclo[28.4.0.012,17]tetratriaconta-1(34),12,14,16,30,32-hexaene-18,29-dione.
What is the SMILES notation for 2,5,8,11,22,25-hexaoxa-19,28-diazatricyclo[28.4.0.012,17]tetratriaconta-1(34),12,14,16,30,32-hexaene-18,29-dione?
The canonical SMILES for 2,5,8,11,22,25-hexaoxa-19,28-diazatricyclo[28.4.0.012,17]tetratriaconta-1(34),12,14,16,30,32-hexaene-18,29-dione is O=C1NCCOCCOCCNC(=O)c2ccccc2OCCOCCOCCOc2ccccc21.
What is the InChIKey of 2,5,8,11,22,25-hexaoxa-19,28-diazatricyclo[28.4.0.012,17]tetratriaconta-1(34),12,14,16,30,32-hexaene-18,29-dione?
The InChIKey is XSRCBNCQLQOVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O8/c29-25-21-5-1-3-7-23(21)35-19-17-33-15-16-34-18-20-36-24-8-4-2-6-22(24)26(30)28-10-12-32-14-13-31-11-9-27-25/h1-8H,9-20H2,(H,27,29)(H,28,30).
What are the key properties of 2,5,8,11,22,25-hexaoxa-19,28-diazatricyclo[28.4.0.012,17]tetratriaconta-1(34),12,14,16,30,32-hexaene-18,29-dione?
2,5,8,11,22,25-hexaoxa-19,28-diazatricyclo[28.4.0.012,17]tetratriaconta-1(34),12,14,16,30,32-hexaene-18,29-dione has a molecular weight of 502.56 g/mol, XLogP of 1.68, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,8,11,22,25-hexaoxa-19,28-diazatricyclo[28.4.0.012,17]tetratriaconta-1(34),12,14,16,30,32-hexaene-18,29-dione is sourced from PubChem (CID 10505622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).