4-amino-5-[2-(4-ethylphenyl)benzotriazol-5-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione

C21H16N6O3 — CID 169329939

IUPAC4-amino-5-[2-(4-ethylphenyl)benzotriazol-5-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCCc1ccc(-n2nc3ccc(-n4c(N)c5c(cc4=O)C(=O)NC5=O)cc3n2)cc1
InChIInChI=1S/C21H16N6O3/c1-2-11-3-5-12(6-4-11)27-24-15-8-7-13(9-16(15)25-27)26-17(28)10-14-18(19(26)22)21(30)23-20(14)29/h3-10H,2,22H2,1H3,(H,23,29,30)
InChIKeyALPYGLKJSUIEIL-UHFFFAOYSA-N
MW400.40 g/mol
LogP1.60
Rot. Bonds3

About 4-amino-5-[2-(4-ethylphenyl)benzotriazol-5-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione

4-amino-5-[2-(4-ethylphenyl)benzotriazol-5-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169329939) has the molecular formula C21H16N6O3 and a molecular weight of 400.40 g/mol. Its IUPAC name is 4-amino-5-[2-(4-ethylphenyl)benzotriazol-5-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-[2-(4-ethylphenyl)benzotriazol-5-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169329939
Molecular FormulaC21H16N6O3
Molecular Weight400.40 g/mol
Exact Mass400.13
IUPAC Name4-amino-5-[2-(4-ethylphenyl)benzotriazol-5-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCCc1ccc(-n2nc3ccc(-n4c(N)c5c(cc4=O)C(=O)NC5=O)cc3n2)cc1
InChIInChI=1S/C21H16N6O3/c1-2-11-3-5-12(6-4-11)27-24-15-8-7-13(9-16(15)25-27)26-17(28)10-14-18(19(26)22)21(30)23-20(14)29/h3-10H,2,22H2,1H3,(H,23,29,30)
InChIKeyALPYGLKJSUIEIL-UHFFFAOYSA-N
XLogP1.60
TPSA124.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-(4-bromo-3-ethylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327552
4-amino-5-[3-(diethylaminomethyl)-4-hydroxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329816
4-amino-5-(2-methyl-1-benzofuran-5-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327876
4-amino-5-(3-fluoroquinolin-7-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329246
4-amino-5-[4-(2-nitropropyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329874
butyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
CID 169330590
4-amino-5-(3-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327067
[5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylphenyl]boronic acid
CID 169330068
4-amino-5-[4-(2-methylpropoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327270
2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]acetic acid
CID 169327201
4-amino-5-[4-(6-methyl-2-pyridinyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328181
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzenesulfonamide
CID 169326806

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[2-(4-ethylphenyl)benzotriazol-5-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-[2-(4-ethylphenyl)benzotriazol-5-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169329939) is 4-amino-5-[2-(4-ethylphenyl)benzotriazol-5-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-[2-(4-ethylphenyl)benzotriazol-5-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-[2-(4-ethylphenyl)benzotriazol-5-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione is CCc1ccc(-n2nc3ccc(-n4c(N)c5c(cc4=O)C(=O)NC5=O)cc3n2)cc1.
What is the InChIKey of 4-amino-5-[2-(4-ethylphenyl)benzotriazol-5-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is ALPYGLKJSUIEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O3/c1-2-11-3-5-12(6-4-11)27-24-15-8-7-13(9-16(15)25-27)26-17(28)10-14-18(19(26)22)21(30)23-20(14)29/h3-10H,2,22H2,1H3,(H,23,29,30).
What are the key properties of 4-amino-5-[2-(4-ethylphenyl)benzotriazol-5-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-[2-(4-ethylphenyl)benzotriazol-5-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 400.40 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[2-(4-ethylphenyl)benzotriazol-5-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169329939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).