2-(2-methoxyacetyl)-1-(4-methylphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxamide

C23H22N4O7 — CID 23768510

IUPAC2-(2-methoxyacetyl)-1-(4-methylphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxamide
SMILESCOCC(=O)N1C(C(N)=O)C2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)C2C1c1ccc(C)cc1
InChIInChI=1S/C23H22N4O7/c1-12-6-8-13(9-7-12)19-17-18(20(21(24)29)26(19)16(28)11-34-2)23(31)25(22(17)30)14-4-3-5-15(10-14)27(32)33/h3-10,17-20H,11H2,1-2H3,(H2,24,29)
InChIKeyLAIARLFQJOOZHQ-UHFFFAOYSA-N
MW466.45 g/mol
LogP1.09
Rot. Bonds6

About 2-(2-methoxyacetyl)-1-(4-methylphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxamide

2-(2-methoxyacetyl)-1-(4-methylphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxamide (PubChem CID 23768510) has the molecular formula C23H22N4O7 and a molecular weight of 466.45 g/mol. Its IUPAC name is 2-(2-methoxyacetyl)-1-(4-methylphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxamide.

Molecular Properties

Compound Name2-(2-methoxyacetyl)-1-(4-methylphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxamide
PubChem CID23768510
Molecular FormulaC23H22N4O7
Molecular Weight466.45 g/mol
Exact Mass466.15
IUPAC Name2-(2-methoxyacetyl)-1-(4-methylphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxamide
SMILESCOCC(=O)N1C(C(N)=O)C2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)C2C1c1ccc(C)cc1
InChIInChI=1S/C23H22N4O7/c1-12-6-8-13(9-7-12)19-17-18(20(21(24)29)26(19)16(28)11-34-2)23(31)25(22(17)30)14-4-3-5-15(10-14)27(32)33/h3-10,17-20H,11H2,1-2H3,(H2,24,29)
InChIKeyLAIARLFQJOOZHQ-UHFFFAOYSA-N
XLogP1.09
TPSA153.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.45
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(2-methoxyacetyl)-1-(4-methoxyphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxamide
CID 23741800
2-(3-methoxybenzoyl)-1-(4-methylphenyl)-4,6-dioxo-5-phenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxamide
CID 23883030
(1R,11R,12S,16S)-14-(3-nitrophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 40599582
14-(3-nitrophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 3264118
(3R,3aS,6aS)-3-(4-methylphenyl)-5-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6580169
(3S,3aR,6aS)-3,5-bis(4-methylphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6557365
(3R,3aS,6aS)-3-(4-methylphenyl)-2-(3-nitrophenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51528139
3-(4-methylphenyl)-2-(3-nitrophenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 4977255
2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-4,6-dioxo-5-phenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxamide
CID 23851544
4-benzoyl-1-(2-methoxyacetyl)-5-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrrolidine-2-carboxamide
CID 23992015
4,11-bis(3-nitrophenyl)-7,14-bis(4-nitrophenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
CID 3366478
(3R,3aR,6aR)-5-(4-methylphenyl)-2-(3-nitrophenyl)-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98360208

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyacetyl)-1-(4-methylphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxamide?
The IUPAC name of 2-(2-methoxyacetyl)-1-(4-methylphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxamide (CID 23768510) is 2-(2-methoxyacetyl)-1-(4-methylphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxamide.
What is the SMILES notation for 2-(2-methoxyacetyl)-1-(4-methylphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxamide?
The canonical SMILES for 2-(2-methoxyacetyl)-1-(4-methylphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxamide is COCC(=O)N1C(C(N)=O)C2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)C2C1c1ccc(C)cc1.
What is the InChIKey of 2-(2-methoxyacetyl)-1-(4-methylphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxamide?
The InChIKey is LAIARLFQJOOZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O7/c1-12-6-8-13(9-7-12)19-17-18(20(21(24)29)26(19)16(28)11-34-2)23(31)25(22(17)30)14-4-3-5-15(10-14)27(32)33/h3-10,17-20H,11H2,1-2H3,(H2,24,29).
What are the key properties of 2-(2-methoxyacetyl)-1-(4-methylphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxamide?
2-(2-methoxyacetyl)-1-(4-methylphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxamide has a molecular weight of 466.45 g/mol, XLogP of 1.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyacetyl)-1-(4-methylphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxamide is sourced from PubChem (CID 23768510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).