5-(4-acetyl-2-methoxyphenyl)-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione

C16H13N3O5 — CID 169328364

IUPAC5-(4-acetyl-2-methoxyphenyl)-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCOc1cc(C(C)=O)ccc1-n1c(N)c2c(cc1=O)C(=O)NC2=O
InChIInChI=1S/C16H13N3O5/c1-7(20)8-3-4-10(11(5-8)24-2)19-12(21)6-9-13(14(19)17)16(23)18-15(9)22/h3-6H,17H2,1-2H3,(H,18,22,23)
InChIKeyONYGZFQBVURTQD-UHFFFAOYSA-N
MW327.30 g/mol
LogP0.51
Rot. Bonds3

About 5-(4-acetyl-2-methoxyphenyl)-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione

5-(4-acetyl-2-methoxyphenyl)-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169328364) has the molecular formula C16H13N3O5 and a molecular weight of 327.30 g/mol. Its IUPAC name is 5-(4-acetyl-2-methoxyphenyl)-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name5-(4-acetyl-2-methoxyphenyl)-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169328364
Molecular FormulaC16H13N3O5
Molecular Weight327.30 g/mol
Exact Mass327.09
IUPAC Name5-(4-acetyl-2-methoxyphenyl)-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCOc1cc(C(C)=O)ccc1-n1c(N)c2c(cc1=O)C(=O)NC2=O
InChIInChI=1S/C16H13N3O5/c1-7(20)8-3-4-10(11(5-8)24-2)19-12(21)6-9-13(14(19)17)16(23)18-15(9)22/h3-6H,17H2,1-2H3,(H,18,22,23)
InChIKeyONYGZFQBVURTQD-UHFFFAOYSA-N
XLogP0.51
TPSA120.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 50.51
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-(4-chloro-2-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327356
4-amino-5-[2-(4-chlorobenzoyl)-4,5-dimethoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327474
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4,5-dimethoxybenzamide
CID 169330065
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-cyclopropyl-4-methoxybenzamide
CID 169327765
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methoxybenzenesulfonic acid
CID 169331490
4-amino-5-(4,5-dimethoxy-2-sulfanylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329567
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methoxycarbonylbenzoic acid
CID 169331411
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-fluorobenzoic acid
CID 169326984
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methoxybenzoic acid
CID 169326983
4-amino-5-(8-methoxy-2-methylquinolin-5-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327501
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-bromo-4-methoxybenzonitrile
CID 169330728
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-tert-butylbenzoic acid
CID 169329298

Frequently Asked Questions

What is the IUPAC name of 5-(4-acetyl-2-methoxyphenyl)-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 5-(4-acetyl-2-methoxyphenyl)-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169328364) is 5-(4-acetyl-2-methoxyphenyl)-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 5-(4-acetyl-2-methoxyphenyl)-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 5-(4-acetyl-2-methoxyphenyl)-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione is COc1cc(C(C)=O)ccc1-n1c(N)c2c(cc1=O)C(=O)NC2=O.
What is the InChIKey of 5-(4-acetyl-2-methoxyphenyl)-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is ONYGZFQBVURTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O5/c1-7(20)8-3-4-10(11(5-8)24-2)19-12(21)6-9-13(14(19)17)16(23)18-15(9)22/h3-6H,17H2,1-2H3,(H,18,22,23).
What are the key properties of 5-(4-acetyl-2-methoxyphenyl)-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione?
5-(4-acetyl-2-methoxyphenyl)-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 327.30 g/mol, XLogP of 0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-acetyl-2-methoxyphenyl)-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169328364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).