5-[10-(3,4-dimethylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]benzene-1,3-diol

C20H16N6O2 — CID 2016920

IUPAC5-[10-(3,4-dimethylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]benzene-1,3-diol
SMILESCc1ccc(-n2ncc3c2ncn2nc(-c4cc(O)cc(O)c4)nc32)cc1C
InChIInChI=1S/C20H16N6O2/c1-11-3-4-14(5-12(11)2)26-19-17(9-22-26)20-23-18(24-25(20)10-21-19)13-6-15(27)8-16(28)7-13/h3-10,27-28H,1-2H3
InChIKeyYIBNQRRKCGCGTJ-UHFFFAOYSA-N
MW372.39 g/mol
LogP3.16
Rot. Bonds2

About 5-[10-(3,4-dimethylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]benzene-1,3-diol

5-[10-(3,4-dimethylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]benzene-1,3-diol (PubChem CID 2016920) has the molecular formula C20H16N6O2 and a molecular weight of 372.39 g/mol. Its IUPAC name is 5-[10-(3,4-dimethylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[10-(3,4-dimethylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]benzene-1,3-diol
PubChem CID2016920
Molecular FormulaC20H16N6O2
Molecular Weight372.39 g/mol
Exact Mass372.13
IUPAC Name5-[10-(3,4-dimethylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]benzene-1,3-diol
SMILESCc1ccc(-n2ncc3c2ncn2nc(-c4cc(O)cc(O)c4)nc32)cc1C
InChIInChI=1S/C20H16N6O2/c1-11-3-4-14(5-12(11)2)26-19-17(9-22-26)20-23-18(24-25(20)10-21-19)13-6-15(27)8-16(28)7-13/h3-10,27-28H,1-2H3
InChIKeyYIBNQRRKCGCGTJ-UHFFFAOYSA-N
XLogP3.16
TPSA101.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[10-(3,4-dimethylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]benzene-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[10-(3,4-dimethylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]benzene-1,3-diol?
The IUPAC name of 5-[10-(3,4-dimethylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]benzene-1,3-diol (CID 2016920) is 5-[10-(3,4-dimethylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]benzene-1,3-diol.
What is the SMILES notation for 5-[10-(3,4-dimethylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]benzene-1,3-diol?
The canonical SMILES for 5-[10-(3,4-dimethylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]benzene-1,3-diol is Cc1ccc(-n2ncc3c2ncn2nc(-c4cc(O)cc(O)c4)nc32)cc1C.
What is the InChIKey of 5-[10-(3,4-dimethylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]benzene-1,3-diol?
The InChIKey is YIBNQRRKCGCGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O2/c1-11-3-4-14(5-12(11)2)26-19-17(9-22-26)20-23-18(24-25(20)10-21-19)13-6-15(27)8-16(28)7-13/h3-10,27-28H,1-2H3.
What are the key properties of 5-[10-(3,4-dimethylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]benzene-1,3-diol?
5-[10-(3,4-dimethylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]benzene-1,3-diol has a molecular weight of 372.39 g/mol, XLogP of 3.16, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[10-(3,4-dimethylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]benzene-1,3-diol is sourced from PubChem (CID 2016920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).