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

C32H26N4O6 — CID 3388089

IUPAC3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(4-phenylphenyl)-5-(pyridin-2-ylmethyl)-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)N1Cc1ccccn1
InChIInChI=1S/C32H26N4O6/c37-29-26-27(30(38)35(29)19-24-8-4-5-17-33-24)32(31(39)40,18-20-9-15-25(16-10-20)36(41)42)34-28(26)23-13-11-22(12-14-23)21-6-2-1-3-7-21/h1-17,26-28,34H,18-19H2,(H,39,40)
InChIKeyIIXNGYOOXWEOQI-UHFFFAOYSA-N
MW562.58 g/mol
LogP4.17
Rot. Bonds8

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

3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(4-phenylphenyl)-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3388089) has the molecular formula C32H26N4O6 and a molecular weight of 562.58 g/mol. Its IUPAC name is 3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(4-phenylphenyl)-5-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3388089
Molecular FormulaC32H26N4O6
Molecular Weight562.58 g/mol
Exact Mass562.19
IUPAC Name3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(4-phenylphenyl)-5-(pyridin-2-ylmethyl)-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)N1Cc1ccccn1
InChIInChI=1S/C32H26N4O6/c37-29-26-27(30(38)35(29)19-24-8-4-5-17-33-24)32(31(39)40,18-20-9-15-25(16-10-20)36(41)42)34-28(26)23-13-11-22(12-14-23)21-6-2-1-3-7-21/h1-17,26-28,34H,18-19H2,(H,39,40)
InChIKeyIIXNGYOOXWEOQI-UHFFFAOYSA-N
XLogP4.17
TPSA142.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.58
LogP ≤ 54.17
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-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3388089) is 3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(4-phenylphenyl)-5-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-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)N1Cc1ccccn1.
What is the InChIKey of 3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(4-phenylphenyl)-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is IIXNGYOOXWEOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N4O6/c37-29-26-27(30(38)35(29)19-24-8-4-5-17-33-24)32(31(39)40,18-20-9-15-25(16-10-20)36(41)42)34-28(26)23-13-11-22(12-14-23)21-6-2-1-3-7-21/h1-17,26-28,34H,18-19H2,(H,39,40).
What are the key properties of 3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(4-phenylphenyl)-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(4-phenylphenyl)-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 562.58 g/mol, XLogP of 4.17, 8 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-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3388089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).