6,13-bis[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

C36H34N2O6 — CID 102188607

IUPAC6,13-bis[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCCC(C)(C)c1ccc(O)c(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2cc(C(C)(C)CC)ccc2O)C4=O)c1
InChIInChI=1S/C36H34N2O6/c1-7-35(3,4)19-9-15-27(39)25(17-19)37-31(41)21-11-13-23-30-24(14-12-22(29(21)30)32(37)42)34(44)38(33(23)43)26-18-20(10-16-28(26)40)36(5,6)8-2/h9-18,39-40H,7-8H2,1-6H3
InChIKeyZYGAFQQRDFNGSV-UHFFFAOYSA-N
MW590.68 g/mol
LogP7.23
Rot. Bonds6

About 6,13-bis[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

6,13-bis[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (PubChem CID 102188607) has the molecular formula C36H34N2O6 and a molecular weight of 590.68 g/mol. Its IUPAC name is 6,13-bis[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.

Molecular Properties

Compound Name6,13-bis[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
PubChem CID102188607
Molecular FormulaC36H34N2O6
Molecular Weight590.68 g/mol
Exact Mass590.24
IUPAC Name6,13-bis[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCCC(C)(C)c1ccc(O)c(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2cc(C(C)(C)CC)ccc2O)C4=O)c1
InChIInChI=1S/C36H34N2O6/c1-7-35(3,4)19-9-15-27(39)25(17-19)37-31(41)21-11-13-23-30-24(14-12-22(29(21)30)32(37)42)34(44)38(33(23)43)26-18-20(10-16-28(26)40)36(5,6)8-2/h9-18,39-40H,7-8H2,1-6H3
InChIKeyZYGAFQQRDFNGSV-UHFFFAOYSA-N
XLogP7.23
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.68
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6,13-bis[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,13-bis[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The IUPAC name of 6,13-bis[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (CID 102188607) is 6,13-bis[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.
What is the SMILES notation for 6,13-bis[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The canonical SMILES for 6,13-bis[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is CCC(C)(C)c1ccc(O)c(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2cc(C(C)(C)CC)ccc2O)C4=O)c1.
What is the InChIKey of 6,13-bis[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The InChIKey is ZYGAFQQRDFNGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N2O6/c1-7-35(3,4)19-9-15-27(39)25(17-19)37-31(41)21-11-13-23-30-24(14-12-22(29(21)30)32(37)42)34(44)38(33(23)43)26-18-20(10-16-28(26)40)36(5,6)8-2/h9-18,39-40H,7-8H2,1-6H3.
What are the key properties of 6,13-bis[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
6,13-bis[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone has a molecular weight of 590.68 g/mol, XLogP of 7.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-bis[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 102188607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).