2-(3,4-dihydroxyphenyl)-5,7-dimethyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione

C22H18N3O5+ — CID 78577604

IUPAC2-(3,4-dihydroxyphenyl)-5,7-dimethyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione
SMILESCn1c2c(c(=O)n(C)c1=O)C(c1ccc(O)c(O)c1)C1C(=O)c3ccccc3C1=[NH+]2
InChIInChI=1S/C22H17N3O5/c1-24-20-17(21(29)25(2)22(24)30)15(10-7-8-13(26)14(27)9-10)16-18(23-20)11-5-3-4-6-12(11)19(16)28/h3-9,15-16,26-27H,1-2H3/p+1
InChIKeyHJNYKJOKPSQEHB-UHFFFAOYSA-O
MW404.40 g/mol
LogP-0.35
Rot. Bonds1

About 2-(3,4-dihydroxyphenyl)-5,7-dimethyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione

2-(3,4-dihydroxyphenyl)-5,7-dimethyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione (PubChem CID 78577604) has the molecular formula C22H18N3O5+ and a molecular weight of 404.40 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-5,7-dimethyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-5,7-dimethyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione
PubChem CID78577604
Molecular FormulaC22H18N3O5+
Molecular Weight404.40 g/mol
Exact Mass404.12
IUPAC Name2-(3,4-dihydroxyphenyl)-5,7-dimethyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione
SMILESCn1c2c(c(=O)n(C)c1=O)C(c1ccc(O)c(O)c1)C1C(=O)c3ccccc3C1=[NH+]2
InChIInChI=1S/C22H17N3O5/c1-24-20-17(21(29)25(2)22(24)30)15(10-7-8-13(26)14(27)9-10)16-18(23-20)11-5-3-4-6-12(11)19(16)28/h3-9,15-16,26-27H,1-2H3/p+1
InChIKeyHJNYKJOKPSQEHB-UHFFFAOYSA-O
XLogP-0.35
TPSA115.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 2-(3,4-dihydroxyphenyl)-5,7-dimethyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-ethoxyphenyl)-5,7-dimethyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione
CID 78577546
(1R,2R)-2-(4-hydroxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione
CID 996050
(1S,2R)-2-(4-hydroxy-3,5-dimethylphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione
CID 1098929
(1R,2R)-2-(3-chlorophenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione
CID 1101644
(1R,2R)-5,7-dimethyl-2-(4-phenylphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione
CID 25373440
(1S,2R)-2-(4-iodophenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione
CID 996080
2-(4-iodophenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione
CID 2856831
(1R,2S)-5,7-dimethyl-2-(4-phenoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione
CID 124544022
5,7-dimethyl-2-(4-phenoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione
CID 23797930
2-(3,4-dichlorophenyl)-17-hydroxy-5,7-dimethyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione acetate
CID 54741152
2-(3-hydroxy-4-methoxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
CID 3467918
(2S)-2-(3-ethoxy-4-hydroxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
CID 1129347

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-5,7-dimethyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-5,7-dimethyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione (CID 78577604) is 2-(3,4-dihydroxyphenyl)-5,7-dimethyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-5,7-dimethyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-5,7-dimethyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione is Cn1c2c(c(=O)n(C)c1=O)C(c1ccc(O)c(O)c1)C1C(=O)c3ccccc3C1=[NH+]2.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-5,7-dimethyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione?
The InChIKey is HJNYKJOKPSQEHB-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H17N3O5/c1-24-20-17(21(29)25(2)22(24)30)15(10-7-8-13(26)14(27)9-10)16-18(23-20)11-5-3-4-6-12(11)19(16)28/h3-9,15-16,26-27H,1-2H3/p+1.
What are the key properties of 2-(3,4-dihydroxyphenyl)-5,7-dimethyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione?
2-(3,4-dihydroxyphenyl)-5,7-dimethyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione has a molecular weight of 404.40 g/mol, XLogP of -0.35, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-5,7-dimethyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione is sourced from PubChem (CID 78577604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).