4-amino-5-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

C21H18N6O3 — CID 169328860

IUPAC4-amino-5-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCN(C)c1ccc(/N=N/c2ccc(-n3c(N)c4c(cc3=O)C(=O)NC4=O)cc2)cc1
InChIInChI=1S/C21H18N6O3/c1-26(2)14-7-3-12(4-8-14)24-25-13-5-9-15(10-6-13)27-17(28)11-16-18(19(27)22)21(30)23-20(16)29/h3-11H,22H2,1-2H3,(H,23,29,30)/b25-24+
InChIKeyJGQURZWAGMLIME-OCOZRVBESA-N
MW402.41 g/mol
LogP2.78
Rot. Bonds4

About 4-amino-5-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

4-amino-5-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169328860) has the molecular formula C21H18N6O3 and a molecular weight of 402.41 g/mol. Its IUPAC name is 4-amino-5-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169328860
Molecular FormulaC21H18N6O3
Molecular Weight402.41 g/mol
Exact Mass402.14
IUPAC Name4-amino-5-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCN(C)c1ccc(/N=N/c2ccc(-n3c(N)c4c(cc3=O)C(=O)NC4=O)cc2)cc1
InChIInChI=1S/C21H18N6O3/c1-26(2)14-7-3-12(4-8-14)24-25-13-5-9-15(10-6-13)27-17(28)11-16-18(19(27)22)21(30)23-20(16)29/h3-11H,22H2,1-2H3,(H,23,29,30)/b25-24+
InChIKeyJGQURZWAGMLIME-OCOZRVBESA-N
XLogP2.78
TPSA122.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzenesulfonamide
CID 169326806
4-amino-5-[4-(4-methylpiperidin-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329456
[5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylphenyl]boronic acid
CID 169330068
4-amino-5-(2-methyl-1-benzofuran-5-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327876
4-amino-5-[4-(2-methylpropoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327270
ethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
CID 169326707
4-amino-5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331084
4-amino-5-(3-chloro-5-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326967
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-ethyl-N-phenylbenzamide
CID 169327829
4-amino-5-(2,3-dimethylquinoxalin-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330627
4-amino-5-[4-(6-methyl-2-pyridinyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328181
4-amino-5-[4-(oxetan-3-yloxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330326

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169328860) is 4-amino-5-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is CN(C)c1ccc(/N=N/c2ccc(-n3c(N)c4c(cc3=O)C(=O)NC4=O)cc2)cc1.
What is the InChIKey of 4-amino-5-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is JGQURZWAGMLIME-OCOZRVBESA-N. The full InChI is InChI=1S/C21H18N6O3/c1-26(2)14-7-3-12(4-8-14)24-25-13-5-9-15(10-6-13)27-17(28)11-16-18(19(27)22)21(30)23-20(16)29/h3-11H,22H2,1-2H3,(H,23,29,30)/b25-24+.
What are the key properties of 4-amino-5-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 402.41 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169328860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).