5-ethoxy-13,18-dioxa-2,4,6,26-tetrazatetracyclo[17.2.2.29,12.13,7]hexacosa-1(21),3,5,7(26),9(25),10,12(24),15,19,22-decaene

C22H22N4O3 — CID 76707513

IUPAC5-ethoxy-13,18-dioxa-2,4,6,26-tetrazatetracyclo[17.2.2.29,12.13,7]hexacosa-1(21),3,5,7(26),9(25),10,12(24),15,19,22-decaene
SMILESCCOc1nc2nc(n1)Nc1ccc(cc1)OCC=CCOc1ccc(cc1)C2
InChIInChI=1S/C22H22N4O3/c1-2-27-22-25-20-15-16-5-9-18(10-6-16)28-13-3-4-14-29-19-11-7-17(8-12-19)23-21(24-20)26-22/h3-12H,2,13-15H2,1H3,(H,23,24,25,26)
InChIKeyMVLQWPIHXGZYGG-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.93
Rot. Bonds2

About 5-ethoxy-13,18-dioxa-2,4,6,26-tetrazatetracyclo[17.2.2.29,12.13,7]hexacosa-1(21),3,5,7(26),9(25),10,12(24),15,19,22-decaene

5-ethoxy-13,18-dioxa-2,4,6,26-tetrazatetracyclo[17.2.2.29,12.13,7]hexacosa-1(21),3,5,7(26),9(25),10,12(24),15,19,22-decaene (PubChem CID 76707513) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 5-ethoxy-13,18-dioxa-2,4,6,26-tetrazatetracyclo[17.2.2.29,12.13,7]hexacosa-1(21),3,5,7(26),9(25),10,12(24),15,19,22-decaene.

Molecular Properties

Compound Name5-ethoxy-13,18-dioxa-2,4,6,26-tetrazatetracyclo[17.2.2.29,12.13,7]hexacosa-1(21),3,5,7(26),9(25),10,12(24),15,19,22-decaene
PubChem CID76707513
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name5-ethoxy-13,18-dioxa-2,4,6,26-tetrazatetracyclo[17.2.2.29,12.13,7]hexacosa-1(21),3,5,7(26),9(25),10,12(24),15,19,22-decaene
SMILESCCOc1nc2nc(n1)Nc1ccc(cc1)OCC=CCOc1ccc(cc1)C2
InChIInChI=1S/C22H22N4O3/c1-2-27-22-25-20-15-16-5-9-18(10-6-16)28-13-3-4-14-29-19-11-7-17(8-12-19)23-21(24-20)26-22/h3-12H,2,13-15H2,1H3,(H,23,24,25,26)
InChIKeyMVLQWPIHXGZYGG-UHFFFAOYSA-N
XLogP3.93
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-ethoxy-13,18-dioxa-2,4,6,26-tetrazatetracyclo[17.2.2.29,12.13,7]hexacosa-1(21),3,5,7(26),9(25),10,12(24),15,19,22-decaene with MolForge

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Related Compounds

5-ethoxy-14,19-dioxa-4,6,8,27-tetrazatetracyclo[18.2.2.210,13.13,7]heptacosa-1(22),3(27),4,6,10(26),11,13(25),16,20,23-decaene
CID 76707506
6-ethoxy-15,20-dioxa-3,5,7,27-tetrazatetracyclo[19.2.2.14,8.110,14]heptacosa-1(24),4,6,8(27),10(26),11,13,17,21(25),22-decaene
CID 159734169
5-ethoxy-14,19-dioxa-2,4,6,8,27-pentazatetracyclo[18.2.2.210,13.13,7]heptacosa-1(22),3,5,7(27),10(26),11,13(25),20,23-nonaene
CID 58223083
6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carboxylic acid
CID 67474237
11-acetyl-5-ethoxy-4,6,8,11,14,21-hexazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaen-15-one
CID 58222973
(14E)-5-ethoxy-20-methylidene-4,6,8,19,28-pentazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3(28),4,6,10(27),11,13(26),14,21,24-decaene
CID 58223084
methyl 3-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]propanoate
CID 67474238
methyl 4-[(6-ethoxy-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carbonyl)amino]butanoate
CID 67474223
ethyl 23-oxo-5-(2,2,2-trifluoroethoxy)spiro[14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene-9,1'-cyclopropane]-18-carboxylate
CID 159493989
tert-butyl 2-[[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]methyl]pyrrolidine-1-carboxylate
CID 67474242
ethyl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaene-19-carboxylate
CID 149245135
N-(2-amino-2-iminoethyl)-6-ethoxy-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carboxamide
CID 67474228

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-13,18-dioxa-2,4,6,26-tetrazatetracyclo[17.2.2.29,12.13,7]hexacosa-1(21),3,5,7(26),9(25),10,12(24),15,19,22-decaene?
The IUPAC name of 5-ethoxy-13,18-dioxa-2,4,6,26-tetrazatetracyclo[17.2.2.29,12.13,7]hexacosa-1(21),3,5,7(26),9(25),10,12(24),15,19,22-decaene (CID 76707513) is 5-ethoxy-13,18-dioxa-2,4,6,26-tetrazatetracyclo[17.2.2.29,12.13,7]hexacosa-1(21),3,5,7(26),9(25),10,12(24),15,19,22-decaene.
What is the SMILES notation for 5-ethoxy-13,18-dioxa-2,4,6,26-tetrazatetracyclo[17.2.2.29,12.13,7]hexacosa-1(21),3,5,7(26),9(25),10,12(24),15,19,22-decaene?
The canonical SMILES for 5-ethoxy-13,18-dioxa-2,4,6,26-tetrazatetracyclo[17.2.2.29,12.13,7]hexacosa-1(21),3,5,7(26),9(25),10,12(24),15,19,22-decaene is CCOc1nc2nc(n1)Nc1ccc(cc1)OCC=CCOc1ccc(cc1)C2.
What is the InChIKey of 5-ethoxy-13,18-dioxa-2,4,6,26-tetrazatetracyclo[17.2.2.29,12.13,7]hexacosa-1(21),3,5,7(26),9(25),10,12(24),15,19,22-decaene?
The InChIKey is MVLQWPIHXGZYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-2-27-22-25-20-15-16-5-9-18(10-6-16)28-13-3-4-14-29-19-11-7-17(8-12-19)23-21(24-20)26-22/h3-12H,2,13-15H2,1H3,(H,23,24,25,26).
What are the key properties of 5-ethoxy-13,18-dioxa-2,4,6,26-tetrazatetracyclo[17.2.2.29,12.13,7]hexacosa-1(21),3,5,7(26),9(25),10,12(24),15,19,22-decaene?
5-ethoxy-13,18-dioxa-2,4,6,26-tetrazatetracyclo[17.2.2.29,12.13,7]hexacosa-1(21),3,5,7(26),9(25),10,12(24),15,19,22-decaene has a molecular weight of 390.44 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-13,18-dioxa-2,4,6,26-tetrazatetracyclo[17.2.2.29,12.13,7]hexacosa-1(21),3,5,7(26),9(25),10,12(24),15,19,22-decaene is sourced from PubChem (CID 76707513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).