3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N,4-dimethylbenzamide

C16H14N4O4 — CID 169327712

IUPAC3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N,4-dimethylbenzamide
SMILESCNC(=O)c1ccc(C)c(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c1
InChIInChI=1S/C16H14N4O4/c1-7-3-4-8(14(22)18-2)5-10(7)20-11(21)6-9-12(13(20)17)16(24)19-15(9)23/h3-6H,17H2,1-2H3,(H,18,22)(H,19,23,24)
InChIKeyWPAYFPAXTOWTAD-UHFFFAOYSA-N
MW326.31 g/mol
LogP-0.03
Rot. Bonds2

About 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N,4-dimethylbenzamide

3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N,4-dimethylbenzamide (PubChem CID 169327712) has the molecular formula C16H14N4O4 and a molecular weight of 326.31 g/mol. Its IUPAC name is 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N,4-dimethylbenzamide.

Molecular Properties

Compound Name3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N,4-dimethylbenzamide
PubChem CID169327712
Molecular FormulaC16H14N4O4
Molecular Weight326.31 g/mol
Exact Mass326.10
IUPAC Name3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N,4-dimethylbenzamide
SMILESCNC(=O)c1ccc(C)c(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c1
InChIInChI=1S/C16H14N4O4/c1-7-3-4-8(14(22)18-2)5-10(7)20-11(21)6-9-12(13(20)17)16(24)19-15(9)23/h3-6H,17H2,1-2H3,(H,18,22)(H,19,23,24)
InChIKeyWPAYFPAXTOWTAD-UHFFFAOYSA-N
XLogP-0.03
TPSA123.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methyl-N-propylbenzamide
CID 169327714
5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-1-N,3-N-dimethylbenzene-1,3-dicarboxamide
CID 169327751
4-amino-5-(2-methyl-5-propan-2-yloxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331055
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-cyclopropyl-4-methoxybenzamide
CID 169327765
N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methylphenyl]-2-methoxyacetamide
CID 169329823
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-tert-butylbenzoic acid
CID 169329298
4-amino-5-[2-methyl-5-(1,2,4-triazol-4-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328100
4-amino-5-(2-chloro-3-hydroxy-4-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331296
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-chlorobenzamide
CID 169327104
[5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylphenyl]boronic acid
CID 169330068
5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-bromo-2-methylbenzoic acid
CID 169330978
4-amino-5-(4-hydroxy-2,3-dimethylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329010

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N,4-dimethylbenzamide?
The IUPAC name of 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N,4-dimethylbenzamide (CID 169327712) is 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N,4-dimethylbenzamide.
What is the SMILES notation for 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N,4-dimethylbenzamide?
The canonical SMILES for 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N,4-dimethylbenzamide is CNC(=O)c1ccc(C)c(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c1.
What is the InChIKey of 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N,4-dimethylbenzamide?
The InChIKey is WPAYFPAXTOWTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O4/c1-7-3-4-8(14(22)18-2)5-10(7)20-11(21)6-9-12(13(20)17)16(24)19-15(9)23/h3-6H,17H2,1-2H3,(H,18,22)(H,19,23,24).
What are the key properties of 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N,4-dimethylbenzamide?
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N,4-dimethylbenzamide has a molecular weight of 326.31 g/mol, XLogP of -0.03, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N,4-dimethylbenzamide is sourced from PubChem (CID 169327712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).