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

C22H18N4O6 — CID 169331409

IUPAC3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-(3,4-dimethoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2cccc(-n3c(N)c4c(cc3=O)C(=O)NC4=O)c2)cc1OC
InChIInChI=1S/C22H18N4O6/c1-31-15-7-6-12(9-16(15)32-2)24-20(28)11-4-3-5-13(8-11)26-17(27)10-14-18(19(26)23)22(30)25-21(14)29/h3-10H,23H2,1-2H3,(H,24,28)(H,25,29,30)
InChIKeyYVOQFQCQQVBNTP-UHFFFAOYSA-N
MW434.41 g/mol
LogP1.57
Rot. Bonds5

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

3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-(3,4-dimethoxyphenyl)benzamide (PubChem CID 169331409) has the molecular formula C22H18N4O6 and a molecular weight of 434.41 g/mol. Its IUPAC name is 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-(3,4-dimethoxyphenyl)benzamide.

Molecular Properties

Compound Name3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-(3,4-dimethoxyphenyl)benzamide
PubChem CID169331409
Molecular FormulaC22H18N4O6
Molecular Weight434.41 g/mol
Exact Mass434.12
IUPAC Name3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-(3,4-dimethoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2cccc(-n3c(N)c4c(cc3=O)C(=O)NC4=O)c2)cc1OC
InChIInChI=1S/C22H18N4O6/c1-31-15-7-6-12(9-16(15)32-2)24-20(28)11-4-3-5-13(8-11)26-17(27)10-14-18(19(26)23)22(30)25-21(14)29/h3-10H,23H2,1-2H3,(H,24,28)(H,25,29,30)
InChIKeyYVOQFQCQQVBNTP-UHFFFAOYSA-N
XLogP1.57
TPSA141.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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)-N-cyclopropylbenzamide
CID 169327753
butyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
CID 169330590
N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-2-(dimethylamino)acetamide
CID 169327801
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-cyclopropyl-4-methoxybenzamide
CID 169327765
5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methoxybenzenesulfonamide
CID 169329629
4-amino-5-(3-ethynyl-4-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329261
5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-1-N,3-N-dimethylbenzene-1,3-dicarboxamide
CID 169327751
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4,5-dimethoxybenzamide
CID 169330065
N-(3,4-dimethoxyphenyl)-3-nitrobenzamide
CID 822743
3-chloro-N-[3-(difluoromethoxy)-4-methoxyphenyl]benzamide
CID 38082386
3-amino-N-(3,4-dimethoxyphenyl)-4-fluorobenzamide
CID 39395082
N-(3,4-dimethoxyphenyl)-1-methyl-2-oxopyridine-4-carboxamide
CID 103610764

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-(3,4-dimethoxyphenyl)benzamide?
The IUPAC name of 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-(3,4-dimethoxyphenyl)benzamide (CID 169331409) is 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-(3,4-dimethoxyphenyl)benzamide.
What is the SMILES notation for 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-(3,4-dimethoxyphenyl)benzamide?
The canonical SMILES for 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-(3,4-dimethoxyphenyl)benzamide is COc1ccc(NC(=O)c2cccc(-n3c(N)c4c(cc3=O)C(=O)NC4=O)c2)cc1OC.
What is the InChIKey of 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-(3,4-dimethoxyphenyl)benzamide?
The InChIKey is YVOQFQCQQVBNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O6/c1-31-15-7-6-12(9-16(15)32-2)24-20(28)11-4-3-5-13(8-11)26-17(27)10-14-18(19(26)23)22(30)25-21(14)29/h3-10H,23H2,1-2H3,(H,24,28)(H,25,29,30).
What are the key properties of 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-(3,4-dimethoxyphenyl)benzamide?
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-(3,4-dimethoxyphenyl)benzamide has a molecular weight of 434.41 g/mol, XLogP of 1.57, 5 rotatable bonds, 3 hydrogen bond donors, and 8 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-(3,4-dimethoxyphenyl)benzamide is sourced from PubChem (CID 169331409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).