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

C23H24N4O3 — CID 159734169

IUPAC6-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
SMILESCCOc1nc2nc(n1)NCc1ccc(cc1)OCC=CCOc1cccc(c1)C2
InChIInChI=1S/C23H24N4O3/c1-2-28-23-26-21-15-18-6-5-7-20(14-18)30-13-4-3-12-29-19-10-8-17(9-11-19)16-24-22(25-21)27-23/h3-11,14H,2,12-13,15-16H2,1H3,(H,24,25,26,27)
InChIKeyWYBNGUIGUQTZIR-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.80
Rot. Bonds2

About 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

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 (PubChem CID 159734169) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID159734169
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name6-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
SMILESCCOc1nc2nc(n1)NCc1ccc(cc1)OCC=CCOc1cccc(c1)C2
InChIInChI=1S/C23H24N4O3/c1-2-28-23-26-21-15-18-6-5-7-20(14-18)30-13-4-3-12-29-19-10-8-17(9-11-19)16-24-22(25-21)27-23/h3-11,14H,2,12-13,15-16H2,1H3,(H,24,25,26,27)
InChIKeyWYBNGUIGUQTZIR-UHFFFAOYSA-N
XLogP3.80
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 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
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
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
(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
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
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
6-(2,2,2-trifluoroethoxy)-16,19,22-trioxa-3,5,7,12,13,29-hexazatetracyclo[21.2.2.14,8.110,13]nonacosa-1(26),4,6,8(29),10(28),11,23(27),24-octaene
CID 158536694
18-propanoyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,21,30-hexazatetracyclo[21.2.2.210,13.13,7]triaconta-1(25),3(30),4,6,10(29),11,13(28),23,26-nonaen-22-one
CID 146691262
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
1-[19-propyl-6-(2,2,2-trifluoroethoxy)-15,23-dioxa-3,5,7,19,30-pentazatetracyclo[22.2.2.14,8.110,14]triaconta-1(27),4,6,8(30),10(29),11,13,24(28),25-nonaen-13-yl]-3-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]propan-1-one
CID 158089896
2-[(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]acetic acid
CID 67474230

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1nc2nc(n1)NCc1ccc(cc1)OCC=CCOc1cccc(c1)C2.
What is the InChIKey of 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?
The InChIKey is WYBNGUIGUQTZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-2-28-23-26-21-15-18-6-5-7-20(14-18)30-13-4-3-12-29-19-10-8-17(9-11-19)16-24-22(25-21)27-23/h3-11,14H,2,12-13,15-16H2,1H3,(H,24,25,26,27).
What are the key properties of 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?
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 has a molecular weight of 404.47 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159734169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).