2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chloro-N,N-dimethylbenzamide

C16H13ClN4O4 — CID 169328368

IUPAC2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chloro-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cc(Cl)ccc1-n1c(N)c2c(cc1=O)C(=O)NC2=O
InChIInChI=1S/C16H13ClN4O4/c1-20(2)16(25)8-5-7(17)3-4-10(8)21-11(22)6-9-12(13(21)18)15(24)19-14(9)23/h3-6H,18H2,1-2H3,(H,19,23,24)
InChIKeyLMBDESPMEICMJA-UHFFFAOYSA-N
MW360.76 g/mol
LogP0.66
Rot. Bonds2

About 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chloro-N,N-dimethylbenzamide

2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chloro-N,N-dimethylbenzamide (PubChem CID 169328368) has the molecular formula C16H13ClN4O4 and a molecular weight of 360.76 g/mol. Its IUPAC name is 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chloro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chloro-N,N-dimethylbenzamide
PubChem CID169328368
Molecular FormulaC16H13ClN4O4
Molecular Weight360.76 g/mol
Exact Mass360.06
IUPAC Name2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chloro-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cc(Cl)ccc1-n1c(N)c2c(cc1=O)C(=O)NC2=O
InChIInChI=1S/C16H13ClN4O4/c1-20(2)16(25)8-5-7(17)3-4-10(8)21-11(22)6-9-12(13(21)18)15(24)19-14(9)23/h3-6H,18H2,1-2H3,(H,19,23,24)
InChIKeyLMBDESPMEICMJA-UHFFFAOYSA-N
XLogP0.66
TPSA114.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.76
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chlorobenzamide
CID 169331570
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chlorobenzenesulfonic acid
CID 169331573
4-amino-5-(2-chloro-3-hydroxy-4-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331296
4-amino-5-(2-propanoylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328184
4-amino-5-[2-(4-chlorobenzoyl)-4,5-dimethoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327474
4-amino-5-(4-hydroxy-2,3-dimethylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329010
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-chlorobenzamide
CID 169327104
4-amino-5-(4-bromo-3-chloro-2-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327033
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-fluorobenzoic acid
CID 169326984
4-amino-5-(5-chloro-2-morpholin-4-ylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328685
N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2,6-difluorophenyl]acetamide
CID 169330722
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-6-fluoro-2-hydroxybenzoic acid
CID 169330804

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chloro-N,N-dimethylbenzamide?
The IUPAC name of 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chloro-N,N-dimethylbenzamide (CID 169328368) is 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chloro-N,N-dimethylbenzamide.
What is the SMILES notation for 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chloro-N,N-dimethylbenzamide?
The canonical SMILES for 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chloro-N,N-dimethylbenzamide is CN(C)C(=O)c1cc(Cl)ccc1-n1c(N)c2c(cc1=O)C(=O)NC2=O.
What is the InChIKey of 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chloro-N,N-dimethylbenzamide?
The InChIKey is LMBDESPMEICMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O4/c1-20(2)16(25)8-5-7(17)3-4-10(8)21-11(22)6-9-12(13(21)18)15(24)19-14(9)23/h3-6H,18H2,1-2H3,(H,19,23,24).
What are the key properties of 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chloro-N,N-dimethylbenzamide?
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chloro-N,N-dimethylbenzamide has a molecular weight of 360.76 g/mol, XLogP of 0.66, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chloro-N,N-dimethylbenzamide is sourced from PubChem (CID 169328368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).