3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(4-phenylphenyl)-5-(2-pyridin-2-ylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C33H28N4O6 — CID 3388200

IUPAC3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(4-phenylphenyl)-5-(2-pyridin-2-ylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESO=C1C2C(c3ccc(-c4ccccc4)cc3)NC(Cc3ccc([N+](=O)[O-])cc3)(C(=O)O)C2C(=O)N1CCc1ccccn1
InChIInChI=1S/C33H28N4O6/c38-30-27-28(31(39)36(30)19-17-25-8-4-5-18-34-25)33(32(40)41,20-21-9-15-26(16-10-21)37(42)43)35-29(27)24-13-11-23(12-14-24)22-6-2-1-3-7-22/h1-16,18,27-29,35H,17,19-20H2,(H,40,41)
InChIKeyIXMORMIXNCXPIL-UHFFFAOYSA-N
MW576.61 g/mol
LogP4.21
Rot. Bonds9

About 3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(4-phenylphenyl)-5-(2-pyridin-2-ylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(4-phenylphenyl)-5-(2-pyridin-2-ylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3388200) has the molecular formula C33H28N4O6 and a molecular weight of 576.61 g/mol. Its IUPAC name is 3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(4-phenylphenyl)-5-(2-pyridin-2-ylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(4-phenylphenyl)-5-(2-pyridin-2-ylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3388200
Molecular FormulaC33H28N4O6
Molecular Weight576.61 g/mol
Exact Mass576.20
IUPAC Name3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(4-phenylphenyl)-5-(2-pyridin-2-ylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESO=C1C2C(c3ccc(-c4ccccc4)cc3)NC(Cc3ccc([N+](=O)[O-])cc3)(C(=O)O)C2C(=O)N1CCc1ccccn1
InChIInChI=1S/C33H28N4O6/c38-30-27-28(31(39)36(30)19-17-25-8-4-5-18-34-25)33(32(40)41,20-21-9-15-26(16-10-21)37(42)43)35-29(27)24-13-11-23(12-14-24)22-6-2-1-3-7-22/h1-16,18,27-29,35H,17,19-20H2,(H,40,41)
InChIKeyIXMORMIXNCXPIL-UHFFFAOYSA-N
XLogP4.21
TPSA142.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.61
LogP ≤ 54.21
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(4-phenylphenyl)-5-(2-pyridin-2-ylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(4-phenylphenyl)-5-(2-pyridin-2-ylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3388200) is 3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(4-phenylphenyl)-5-(2-pyridin-2-ylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(4-phenylphenyl)-5-(2-pyridin-2-ylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(4-phenylphenyl)-5-(2-pyridin-2-ylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is O=C1C2C(c3ccc(-c4ccccc4)cc3)NC(Cc3ccc([N+](=O)[O-])cc3)(C(=O)O)C2C(=O)N1CCc1ccccn1.
What is the InChIKey of 3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(4-phenylphenyl)-5-(2-pyridin-2-ylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is IXMORMIXNCXPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N4O6/c38-30-27-28(31(39)36(30)19-17-25-8-4-5-18-34-25)33(32(40)41,20-21-9-15-26(16-10-21)37(42)43)35-29(27)24-13-11-23(12-14-24)22-6-2-1-3-7-22/h1-16,18,27-29,35H,17,19-20H2,(H,40,41).
What are the key properties of 3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(4-phenylphenyl)-5-(2-pyridin-2-ylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(4-phenylphenyl)-5-(2-pyridin-2-ylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 576.61 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(4-phenylphenyl)-5-(2-pyridin-2-ylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3388200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).