4-amino-5-[3-(diethylaminomethyl)-4-hydroxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

C18H20N4O4 — CID 169329816

IUPAC4-amino-5-[3-(diethylaminomethyl)-4-hydroxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCCN(CC)Cc1cc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)ccc1O
InChIInChI=1S/C18H20N4O4/c1-3-21(4-2)9-10-7-11(5-6-13(10)23)22-14(24)8-12-15(16(22)19)18(26)20-17(12)25/h5-8,23H,3-4,9,19H2,1-2H3,(H,20,25,26)
InChIKeyTZHFIIKJKHFCLO-UHFFFAOYSA-N
MW356.38 g/mol
LogP0.85
Rot. Bonds5

About 4-amino-5-[3-(diethylaminomethyl)-4-hydroxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

4-amino-5-[3-(diethylaminomethyl)-4-hydroxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169329816) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is 4-amino-5-[3-(diethylaminomethyl)-4-hydroxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-[3-(diethylaminomethyl)-4-hydroxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169329816
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Name4-amino-5-[3-(diethylaminomethyl)-4-hydroxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCCN(CC)Cc1cc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)ccc1O
InChIInChI=1S/C18H20N4O4/c1-3-21(4-2)9-10-7-11(5-6-13(10)23)22-14(24)8-12-15(16(22)19)18(26)20-17(12)25/h5-8,23H,3-4,9,19H2,1-2H3,(H,20,25,26)
InChIKeyTZHFIIKJKHFCLO-UHFFFAOYSA-N
XLogP0.85
TPSA117.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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
5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-hydroxybenzoic acid
CID 169326792
4-amino-5-(4-hydroxy-2,3-dimethylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329010
4-amino-5-[2-(4-ethylphenyl)benzotriazol-5-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329939
[5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylphenyl]boronic acid
CID 169330068
ethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
CID 169326707
4-amino-5-(3,4-difluoro-5-hydroxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328619
4-amino-5-[4-(3-methylimidazol-4-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331027
4-amino-5-[4-(2-methylpropoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327270
4-amino-5-(4-methyl-2-oxo-1H-quinolin-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329453
4-amino-5-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330606
4-amino-5-(2,3-dimethylquinoxalin-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330627

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[3-(diethylaminomethyl)-4-hydroxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-[3-(diethylaminomethyl)-4-hydroxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169329816) is 4-amino-5-[3-(diethylaminomethyl)-4-hydroxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-[3-(diethylaminomethyl)-4-hydroxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-[3-(diethylaminomethyl)-4-hydroxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is CCN(CC)Cc1cc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)ccc1O.
What is the InChIKey of 4-amino-5-[3-(diethylaminomethyl)-4-hydroxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is TZHFIIKJKHFCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-3-21(4-2)9-10-7-11(5-6-13(10)23)22-14(24)8-12-15(16(22)19)18(26)20-17(12)25/h5-8,23H,3-4,9,19H2,1-2H3,(H,20,25,26).
What are the key properties of 4-amino-5-[3-(diethylaminomethyl)-4-hydroxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-[3-(diethylaminomethyl)-4-hydroxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 356.38 g/mol, XLogP of 0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[3-(diethylaminomethyl)-4-hydroxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169329816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).