2,5,8-trioxa-16,19,22-triazatricyclo[22.4.0.09,14]octacosa-1(28),9,11,13,24,26-hexaene-15,23-dione

C22H27N3O5 — CID 15209318

IUPAC2,5,8-trioxa-16,19,22-triazatricyclo[22.4.0.09,14]octacosa-1(28),9,11,13,24,26-hexaene-15,23-dione
SMILESO=C1NCCNCCNC(=O)c2ccccc2OCCOCCOc2ccccc21
InChIInChI=1S/C22H27N3O5/c26-21-17-5-1-3-7-19(17)29-15-13-28-14-16-30-20-8-4-2-6-18(20)22(27)25-12-10-23-9-11-24-21/h1-8,23H,9-16H2,(H,24,26)(H,25,27)
InChIKeyPNJZGLRTIWKXSO-UHFFFAOYSA-N
MW413.47 g/mol
LogP1.22
Rot. Bonds

About 2,5,8-trioxa-16,19,22-triazatricyclo[22.4.0.09,14]octacosa-1(28),9,11,13,24,26-hexaene-15,23-dione

2,5,8-trioxa-16,19,22-triazatricyclo[22.4.0.09,14]octacosa-1(28),9,11,13,24,26-hexaene-15,23-dione (PubChem CID 15209318) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is 2,5,8-trioxa-16,19,22-triazatricyclo[22.4.0.09,14]octacosa-1(28),9,11,13,24,26-hexaene-15,23-dione.

Molecular Properties

Compound Name2,5,8-trioxa-16,19,22-triazatricyclo[22.4.0.09,14]octacosa-1(28),9,11,13,24,26-hexaene-15,23-dione
PubChem CID15209318
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name2,5,8-trioxa-16,19,22-triazatricyclo[22.4.0.09,14]octacosa-1(28),9,11,13,24,26-hexaene-15,23-dione
SMILESO=C1NCCNCCNC(=O)c2ccccc2OCCOCCOc2ccccc21
InChIInChI=1S/C22H27N3O5/c26-21-17-5-1-3-7-19(17)29-15-13-28-14-16-30-20-8-4-2-6-18(20)22(27)25-12-10-23-9-11-24-21/h1-8,23H,9-16H2,(H,24,26)(H,25,27)
InChIKeyPNJZGLRTIWKXSO-UHFFFAOYSA-N
XLogP1.22
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,5,8-trioxa-16,19,22-triazatricyclo[22.4.0.09,14]octacosa-1(28),9,11,13,24,26-hexaene-15,23-dione?
The IUPAC name of 2,5,8-trioxa-16,19,22-triazatricyclo[22.4.0.09,14]octacosa-1(28),9,11,13,24,26-hexaene-15,23-dione (CID 15209318) is 2,5,8-trioxa-16,19,22-triazatricyclo[22.4.0.09,14]octacosa-1(28),9,11,13,24,26-hexaene-15,23-dione.
What is the SMILES notation for 2,5,8-trioxa-16,19,22-triazatricyclo[22.4.0.09,14]octacosa-1(28),9,11,13,24,26-hexaene-15,23-dione?
The canonical SMILES for 2,5,8-trioxa-16,19,22-triazatricyclo[22.4.0.09,14]octacosa-1(28),9,11,13,24,26-hexaene-15,23-dione is O=C1NCCNCCNC(=O)c2ccccc2OCCOCCOc2ccccc21.
What is the InChIKey of 2,5,8-trioxa-16,19,22-triazatricyclo[22.4.0.09,14]octacosa-1(28),9,11,13,24,26-hexaene-15,23-dione?
The InChIKey is PNJZGLRTIWKXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5/c26-21-17-5-1-3-7-19(17)29-15-13-28-14-16-30-20-8-4-2-6-18(20)22(27)25-12-10-23-9-11-24-21/h1-8,23H,9-16H2,(H,24,26)(H,25,27).
What are the key properties of 2,5,8-trioxa-16,19,22-triazatricyclo[22.4.0.09,14]octacosa-1(28),9,11,13,24,26-hexaene-15,23-dione?
2,5,8-trioxa-16,19,22-triazatricyclo[22.4.0.09,14]octacosa-1(28),9,11,13,24,26-hexaene-15,23-dione has a molecular weight of 413.47 g/mol, XLogP of 1.22, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,8-trioxa-16,19,22-triazatricyclo[22.4.0.09,14]octacosa-1(28),9,11,13,24,26-hexaene-15,23-dione is sourced from PubChem (CID 15209318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).