4-amino-5-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

C17H12ClN5O3 — CID 169328915

IUPAC4-amino-5-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCc1nccn1-c1ccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc1Cl
InChIInChI=1S/C17H12ClN5O3/c1-8-20-4-5-22(8)12-3-2-9(6-11(12)18)23-13(24)7-10-14(15(23)19)17(26)21-16(10)25/h2-7H,19H2,1H3,(H,21,25,26)
InChIKeyWCKAHPDBNJXSOR-UHFFFAOYSA-N
MW369.77 g/mol
LogP1.45
Rot. Bonds2

About 4-amino-5-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

4-amino-5-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169328915) has the molecular formula C17H12ClN5O3 and a molecular weight of 369.77 g/mol. Its IUPAC name is 4-amino-5-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169328915
Molecular FormulaC17H12ClN5O3
Molecular Weight369.77 g/mol
Exact Mass369.06
IUPAC Name4-amino-5-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCc1nccn1-c1ccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc1Cl
InChIInChI=1S/C17H12ClN5O3/c1-8-20-4-5-22(8)12-3-2-9(6-11(12)18)23-13(24)7-10-14(15(23)19)17(26)21-16(10)25/h2-7H,19H2,1H3,(H,21,25,26)
InChIKeyWCKAHPDBNJXSOR-UHFFFAOYSA-N
XLogP1.45
TPSA112.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.77
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329441
4-amino-5-[3-chloro-4-(2-methylpiperidin-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327857
4-amino-5-(3-chloro-5-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326967
[5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylphenyl]boronic acid
CID 169330068
4-amino-5-(2,3-dimethylquinoxalin-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330627
4-amino-5-[3-chloro-4-[(2,5-dimethylpyrazol-3-yl)methoxy]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329435
4-amino-5-(3-chloro-4,5-difluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328079
4-amino-5-(4-imidazol-1-yl-2-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328764
4-amino-5-(2-chloro-3-hydroxy-4-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331296
4-amino-5-[3-chloro-4-(4-methoxyphenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329813
4-amino-5-[3-chloro-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327206
4-amino-5-[4-(6-methyl-2-pyridinyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328181

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169328915) is 4-amino-5-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is Cc1nccn1-c1ccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc1Cl.
What is the InChIKey of 4-amino-5-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is WCKAHPDBNJXSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN5O3/c1-8-20-4-5-22(8)12-3-2-9(6-11(12)18)23-13(24)7-10-14(15(23)19)17(26)21-16(10)25/h2-7H,19H2,1H3,(H,21,25,26).
What are the key properties of 4-amino-5-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 369.77 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169328915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).