6,11-dimethyl-8-(3-nitrophenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione

C22H16N6O4 — CID 135859945

IUPAC6,11-dimethyl-8-(3-nitrophenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione
SMILESCc1nn(-c2ccccc2)c2nc3[nH]c(=O)n(C)c(=O)c3c(-c3cccc([N+](=O)[O-])c3)c12
InChIInChI=1S/C22H16N6O4/c1-12-16-17(13-7-6-10-15(11-13)28(31)32)18-19(24-22(30)26(2)21(18)29)23-20(16)27(25-12)14-8-4-3-5-9-14/h3-11H,1-2H3,(H,23,24,30)
InChIKeyFUFACQQNVKQJBH-UHFFFAOYSA-N
MW428.41 g/mol
LogP2.84
Rot. Bonds3

About 6,11-dimethyl-8-(3-nitrophenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione

6,11-dimethyl-8-(3-nitrophenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione (PubChem CID 135859945) has the molecular formula C22H16N6O4 and a molecular weight of 428.41 g/mol. Its IUPAC name is 6,11-dimethyl-8-(3-nitrophenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione.

Molecular Properties

Compound Name6,11-dimethyl-8-(3-nitrophenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione
PubChem CID135859945
Molecular FormulaC22H16N6O4
Molecular Weight428.41 g/mol
Exact Mass428.12
IUPAC Name6,11-dimethyl-8-(3-nitrophenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione
SMILESCc1nn(-c2ccccc2)c2nc3[nH]c(=O)n(C)c(=O)c3c(-c3cccc([N+](=O)[O-])c3)c12
InChIInChI=1S/C22H16N6O4/c1-12-16-17(13-7-6-10-15(11-13)28(31)32)18-19(24-22(30)26(2)21(18)29)23-20(16)27(25-12)14-8-4-3-5-9-14/h3-11H,1-2H3,(H,23,24,30)
InChIKeyFUFACQQNVKQJBH-UHFFFAOYSA-N
XLogP2.84
TPSA128.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6,11-dimethyl-8-(3-nitrophenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione 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

6,11,13-trimethyl-8-(3-nitrophenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione
CID 102516933
6,11-dimethyl-4-phenyl-8-thiophen-2-yl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione
CID 135859946
4-methoxy-3-methyl-1-(3-nitrophenyl)pyrazolo[3,4-b]quinoline
CID 124925417
3,6-dimethyl-N-[(E)-(3-nitrophenyl)methylideneamino]-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidine-5-carboxamide
CID 172994565
3-methyl-4-(4-nitrophenyl)-1-phenyl-5,6,7,8-tetrahydropyrazolo[3,4-b]quinoline
CID 139233397
6-methyl-8-[3-(6-methyl-10-oxo-4-phenyl-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-8-yl)phenyl]-4-phenyl-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-10-one
CID 16751577
2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid;methanol
CID 158238008
6-methyl-8-(4-methylsulfanylphenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione
CID 135653384
1-(4-ethylphenyl)-3,5-dimethyl-4-(3-nitrophenyl)pyrazole
CID 891821
8-(4-methoxyphenyl)-6,12-dimethyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7,12-pentaen-10-one
CID 155808502
3-methyl-11-(4-nitrophenyl)-5-phenyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 11538564
3,5-dimethyl-N'-(3-nitrobenzoyl)-1-phenylpyrazole-4-carbohydrazide
CID 9033714

Frequently Asked Questions

What is the IUPAC name of 6,11-dimethyl-8-(3-nitrophenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione?
The IUPAC name of 6,11-dimethyl-8-(3-nitrophenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione (CID 135859945) is 6,11-dimethyl-8-(3-nitrophenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione.
What is the SMILES notation for 6,11-dimethyl-8-(3-nitrophenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione?
The canonical SMILES for 6,11-dimethyl-8-(3-nitrophenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione is Cc1nn(-c2ccccc2)c2nc3[nH]c(=O)n(C)c(=O)c3c(-c3cccc([N+](=O)[O-])c3)c12.
What is the InChIKey of 6,11-dimethyl-8-(3-nitrophenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione?
The InChIKey is FUFACQQNVKQJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6O4/c1-12-16-17(13-7-6-10-15(11-13)28(31)32)18-19(24-22(30)26(2)21(18)29)23-20(16)27(25-12)14-8-4-3-5-9-14/h3-11H,1-2H3,(H,23,24,30).
What are the key properties of 6,11-dimethyl-8-(3-nitrophenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione?
6,11-dimethyl-8-(3-nitrophenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione has a molecular weight of 428.41 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,11-dimethyl-8-(3-nitrophenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione is sourced from PubChem (CID 135859945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).