4,9,18,23,31,32,33,36-octazanonacyclo[24.2.2.212,15.13,24.15,8.110,17.119,22.02,25.011,16]hexatriaconta-2(25),3(31),4,6,8,10(33),11(16),17,19,21,23,29,34-tridecaene-13,14,27,28-tetrone

C28H14N8O4 — CID 58427820

IUPAC4,9,18,23,31,32,33,36-octazanonacyclo[24.2.2.212,15.13,24.15,8.110,17.119,22.02,25.011,16]hexatriaconta-2(25),3(31),4,6,8,10(33),11(16),17,19,21,23,29,34-tridecaene-13,14,27,28-tetrone
SMILESO=C1C(=O)C2C=CC1C1=C2c2nc1nc1ccc(nc3nc(nc4ccc(n2)[nH]4)C2=C3C3C=CC2C(=O)C3=O)[nH]1
InChIInChI=1S/C28H14N8O4/c37-21-9-1-2-10(22(21)38)18-17(9)25-31-13-5-6-15(29-13)33-27-19-11-3-4-12(24(40)23(11)39)20(19)28(36-27)34-16-8-7-14(30-16)32-26(18)35-25/h1-12H,(H2,29,30,31,32,33,34,35,36)
InChIKeyZQKBNKZBJPMOSP-UHFFFAOYSA-N
MW526.47 g/mol
LogP1.62
Rot. Bonds

About 4,9,18,23,31,32,33,36-octazanonacyclo[24.2.2.212,15.13,24.15,8.110,17.119,22.02,25.011,16]hexatriaconta-2(25),3(31),4,6,8,10(33),11(16),17,19,21,23,29,34-tridecaene-13,14,27,28-tetrone

4,9,18,23,31,32,33,36-octazanonacyclo[24.2.2.212,15.13,24.15,8.110,17.119,22.02,25.011,16]hexatriaconta-2(25),3(31),4,6,8,10(33),11(16),17,19,21,23,29,34-tridecaene-13,14,27,28-tetrone (PubChem CID 58427820) has the molecular formula C28H14N8O4 and a molecular weight of 526.47 g/mol. Its IUPAC name is 4,9,18,23,31,32,33,36-octazanonacyclo[24.2.2.212,15.13,24.15,8.110,17.119,22.02,25.011,16]hexatriaconta-2(25),3(31),4,6,8,10(33),11(16),17,19,21,23,29,34-tridecaene-13,14,27,28-tetrone.

Molecular Properties

Compound Name4,9,18,23,31,32,33,36-octazanonacyclo[24.2.2.212,15.13,24.15,8.110,17.119,22.02,25.011,16]hexatriaconta-2(25),3(31),4,6,8,10(33),11(16),17,19,21,23,29,34-tridecaene-13,14,27,28-tetrone
PubChem CID58427820
Molecular FormulaC28H14N8O4
Molecular Weight526.47 g/mol
Exact Mass526.11
IUPAC Name4,9,18,23,31,32,33,36-octazanonacyclo[24.2.2.212,15.13,24.15,8.110,17.119,22.02,25.011,16]hexatriaconta-2(25),3(31),4,6,8,10(33),11(16),17,19,21,23,29,34-tridecaene-13,14,27,28-tetrone
SMILESO=C1C(=O)C2C=CC1C1=C2c2nc1nc1ccc(nc3nc(nc4ccc(n2)[nH]4)C2=C3C3C=CC2C(=O)C3=O)[nH]1
InChIInChI=1S/C28H14N8O4/c37-21-9-1-2-10(22(21)38)18-17(9)25-31-13-5-6-15(29-13)33-27-19-11-3-4-12(24(40)23(11)39)20(19)28(36-27)34-16-8-7-14(30-16)32-26(18)35-25/h1-12H,(H2,29,30,31,32,33,34,35,36)
InChIKeyZQKBNKZBJPMOSP-UHFFFAOYSA-N
XLogP1.62
TPSA177.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.47
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4,9,18,23,31,32,33,36-octazanonacyclo[24.2.2.212,15.13,24.15,8.110,17.119,22.02,25.011,16]hexatriaconta-2(25),3(31),4,6,8,10(33),11(16),17,19,21,23,29,34-tridecaene-13,14,27,28-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,9,18,23,31,32,33,36-octazanonacyclo[24.2.2.212,15.13,24.15,8.110,17.119,22.02,25.011,16]hexatriaconta-2(25),3(31),4,6,8,10(33),11(16),17,19,21,23,29,34-tridecaene-13,14,27,28-tetrone?
The IUPAC name of 4,9,18,23,31,32,33,36-octazanonacyclo[24.2.2.212,15.13,24.15,8.110,17.119,22.02,25.011,16]hexatriaconta-2(25),3(31),4,6,8,10(33),11(16),17,19,21,23,29,34-tridecaene-13,14,27,28-tetrone (CID 58427820) is 4,9,18,23,31,32,33,36-octazanonacyclo[24.2.2.212,15.13,24.15,8.110,17.119,22.02,25.011,16]hexatriaconta-2(25),3(31),4,6,8,10(33),11(16),17,19,21,23,29,34-tridecaene-13,14,27,28-tetrone.
What is the SMILES notation for 4,9,18,23,31,32,33,36-octazanonacyclo[24.2.2.212,15.13,24.15,8.110,17.119,22.02,25.011,16]hexatriaconta-2(25),3(31),4,6,8,10(33),11(16),17,19,21,23,29,34-tridecaene-13,14,27,28-tetrone?
The canonical SMILES for 4,9,18,23,31,32,33,36-octazanonacyclo[24.2.2.212,15.13,24.15,8.110,17.119,22.02,25.011,16]hexatriaconta-2(25),3(31),4,6,8,10(33),11(16),17,19,21,23,29,34-tridecaene-13,14,27,28-tetrone is O=C1C(=O)C2C=CC1C1=C2c2nc1nc1ccc(nc3nc(nc4ccc(n2)[nH]4)C2=C3C3C=CC2C(=O)C3=O)[nH]1.
What is the InChIKey of 4,9,18,23,31,32,33,36-octazanonacyclo[24.2.2.212,15.13,24.15,8.110,17.119,22.02,25.011,16]hexatriaconta-2(25),3(31),4,6,8,10(33),11(16),17,19,21,23,29,34-tridecaene-13,14,27,28-tetrone?
The InChIKey is ZQKBNKZBJPMOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14N8O4/c37-21-9-1-2-10(22(21)38)18-17(9)25-31-13-5-6-15(29-13)33-27-19-11-3-4-12(24(40)23(11)39)20(19)28(36-27)34-16-8-7-14(30-16)32-26(18)35-25/h1-12H,(H2,29,30,31,32,33,34,35,36).
What are the key properties of 4,9,18,23,31,32,33,36-octazanonacyclo[24.2.2.212,15.13,24.15,8.110,17.119,22.02,25.011,16]hexatriaconta-2(25),3(31),4,6,8,10(33),11(16),17,19,21,23,29,34-tridecaene-13,14,27,28-tetrone?
4,9,18,23,31,32,33,36-octazanonacyclo[24.2.2.212,15.13,24.15,8.110,17.119,22.02,25.011,16]hexatriaconta-2(25),3(31),4,6,8,10(33),11(16),17,19,21,23,29,34-tridecaene-13,14,27,28-tetrone has a molecular weight of 526.47 g/mol, XLogP of 1.62, 0 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9,18,23,31,32,33,36-octazanonacyclo[24.2.2.212,15.13,24.15,8.110,17.119,22.02,25.011,16]hexatriaconta-2(25),3(31),4,6,8,10(33),11(16),17,19,21,23,29,34-tridecaene-13,14,27,28-tetrone is sourced from PubChem (CID 58427820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).