11-morpholin-4-yl-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene

C26H28N4O3 — CID 73321249

IUPAC11-morpholin-4-yl-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene
SMILESC1=CCOCc2cc(ccc2N2CCOCC2)Nc2nccc(n2)-c2cccc(c2)COC1
InChIInChI=1S/C26H28N4O3/c1-2-13-33-19-22-17-23(6-7-25(22)30-10-14-31-15-11-30)28-26-27-9-8-24(29-26)21-5-3-4-20(16-21)18-32-12-1/h1-9,16-17H,10-15,18-19H2,(H,27,28,29)
InChIKeyWMUXXPHPNKQBBA-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.33
Rot. Bonds1

About 11-morpholin-4-yl-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene

11-morpholin-4-yl-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene (PubChem CID 73321249) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 11-morpholin-4-yl-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene.

Molecular Properties

Compound Name11-morpholin-4-yl-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene
PubChem CID73321249
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name11-morpholin-4-yl-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene
SMILESC1=CCOCc2cc(ccc2N2CCOCC2)Nc2nccc(n2)-c2cccc(c2)COC1
InChIInChI=1S/C26H28N4O3/c1-2-13-33-19-22-17-23(6-7-25(22)30-10-14-31-15-11-30)28-26-27-9-8-24(29-26)21-5-3-4-20(16-21)18-32-12-1/h1-9,16-17H,10-15,18-19H2,(H,27,28,29)
InChIKeyWMUXXPHPNKQBBA-UHFFFAOYSA-N
XLogP4.33
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-morpholin-4-yl-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene?
The IUPAC name of 11-morpholin-4-yl-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene (CID 73321249) is 11-morpholin-4-yl-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene.
What is the SMILES notation for 11-morpholin-4-yl-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene?
The canonical SMILES for 11-morpholin-4-yl-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene is C1=CCOCc2cc(ccc2N2CCOCC2)Nc2nccc(n2)-c2cccc(c2)COC1.
What is the InChIKey of 11-morpholin-4-yl-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene?
The InChIKey is WMUXXPHPNKQBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-2-13-33-19-22-17-23(6-7-25(22)30-10-14-31-15-11-30)28-26-27-9-8-24(29-26)21-5-3-4-20(16-21)18-32-12-1/h1-9,16-17H,10-15,18-19H2,(H,27,28,29).
What are the key properties of 11-morpholin-4-yl-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene?
11-morpholin-4-yl-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene has a molecular weight of 444.54 g/mol, XLogP of 4.33, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-morpholin-4-yl-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene is sourced from PubChem (CID 73321249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).