1-[4-(dimethylamino)phenyl]-5-(4-ethylphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C30H30N4O6 — CID 3677225

IUPAC1-[4-(dimethylamino)phenyl]-5-(4-ethylphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCc1ccc(N2C(=O)C3C(c4ccc(N(C)C)cc4)NC(Cc4ccc([N+](=O)[O-])cc4)(C(=O)O)C3C2=O)cc1
InChIInChI=1S/C30H30N4O6/c1-4-18-5-11-22(12-6-18)33-27(35)24-25(28(33)36)30(29(37)38,17-19-7-13-23(14-8-19)34(39)40)31-26(24)20-9-15-21(16-10-20)32(2)3/h5-16,24-26,31H,4,17H2,1-3H3,(H,37,38)
InChIKeyPOFBZVKJJPHBJM-UHFFFAOYSA-N
MW542.59 g/mol
LogP3.74
Rot. Bonds8

About 1-[4-(dimethylamino)phenyl]-5-(4-ethylphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

1-[4-(dimethylamino)phenyl]-5-(4-ethylphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3677225) has the molecular formula C30H30N4O6 and a molecular weight of 542.59 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-5-(4-ethylphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(dimethylamino)phenyl]-5-(4-ethylphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3677225
Molecular FormulaC30H30N4O6
Molecular Weight542.59 g/mol
Exact Mass542.22
IUPAC Name1-[4-(dimethylamino)phenyl]-5-(4-ethylphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCc1ccc(N2C(=O)C3C(c4ccc(N(C)C)cc4)NC(Cc4ccc([N+](=O)[O-])cc4)(C(=O)O)C3C2=O)cc1
InChIInChI=1S/C30H30N4O6/c1-4-18-5-11-22(12-6-18)33-27(35)24-25(28(33)36)30(29(37)38,17-19-7-13-23(14-8-19)34(39)40)31-26(24)20-9-15-21(16-10-20)32(2)3/h5-16,24-26,31H,4,17H2,1-3H3,(H,37,38)
InChIKeyPOFBZVKJJPHBJM-UHFFFAOYSA-N
XLogP3.74
TPSA133.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.59
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-5-(4-ethylphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 1-[4-(dimethylamino)phenyl]-5-(4-ethylphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3677225) is 1-[4-(dimethylamino)phenyl]-5-(4-ethylphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-5-(4-ethylphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-[4-(dimethylamino)phenyl]-5-(4-ethylphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCc1ccc(N2C(=O)C3C(c4ccc(N(C)C)cc4)NC(Cc4ccc([N+](=O)[O-])cc4)(C(=O)O)C3C2=O)cc1.
What is the InChIKey of 1-[4-(dimethylamino)phenyl]-5-(4-ethylphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is POFBZVKJJPHBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O6/c1-4-18-5-11-22(12-6-18)33-27(35)24-25(28(33)36)30(29(37)38,17-19-7-13-23(14-8-19)34(39)40)31-26(24)20-9-15-21(16-10-20)32(2)3/h5-16,24-26,31H,4,17H2,1-3H3,(H,37,38).
What are the key properties of 1-[4-(dimethylamino)phenyl]-5-(4-ethylphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
1-[4-(dimethylamino)phenyl]-5-(4-ethylphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 542.59 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)phenyl]-5-(4-ethylphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3677225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).