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

C28H27N3O4 — CID 3856711

IUPAC1-[4-(dimethylamino)phenyl]-5-(2-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCc1ccccc1N1C(=O)C2C(c3ccc(N(C)C)cc3)NC(C(=O)O)(c3ccccc3)C2C1=O
InChIInChI=1S/C28H27N3O4/c1-17-9-7-8-12-21(17)31-25(32)22-23(26(31)33)28(27(34)35,19-10-5-4-6-11-19)29-24(22)18-13-15-20(16-14-18)30(2)3/h4-16,22-24,29H,1-3H3,(H,34,35)
InChIKeyOVKZTGYOZWHPCN-UHFFFAOYSA-N
MW469.54 g/mol
LogP3.49
Rot. Bonds5

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

1-[4-(dimethylamino)phenyl]-5-(2-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3856711) has the molecular formula C28H27N3O4 and a molecular weight of 469.54 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-5-(2-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(dimethylamino)phenyl]-5-(2-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3856711
Molecular FormulaC28H27N3O4
Molecular Weight469.54 g/mol
Exact Mass469.20
IUPAC Name1-[4-(dimethylamino)phenyl]-5-(2-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCc1ccccc1N1C(=O)C2C(c3ccc(N(C)C)cc3)NC(C(=O)O)(c3ccccc3)C2C1=O
InChIInChI=1S/C28H27N3O4/c1-17-9-7-8-12-21(17)31-25(32)22-23(26(31)33)28(27(34)35,19-10-5-4-6-11-19)29-24(22)18-13-15-20(16-14-18)30(2)3/h4-16,22-24,29H,1-3H3,(H,34,35)
InChIKeyOVKZTGYOZWHPCN-UHFFFAOYSA-N
XLogP3.49
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(4-cyanophenyl)-5-(2-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3856012
5-(2-methylphenyl)-4,6-dioxo-3-phenyl-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3271088
1-(2-hydroxyphenyl)-5-(2-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3856026
ethyl (1R,3R,3aS,6aS)-1-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25321525
ethyl 1-[4-(dimethylamino)phenyl]-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 651747
5-(2-methylphenyl)-4,6-dioxo-1-(4-phenoxyphenyl)-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3788534
1-(2,5-dimethylphenyl)-3-methyl-5-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3798293
5-(4-ethylphenyl)-4,6-dioxo-3-phenyl-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3258976
1-(4-cyanophenyl)-3-(1-hydroxyethyl)-5-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3784716
1-(4-cyanophenyl)-5-(4-ethylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3841850
5-(2,6-diethylphenyl)-4,6-dioxo-3-phenyl-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3271089
3-(hydroxymethyl)-1,5-bis(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 4996714

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-5-(2-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 1-[4-(dimethylamino)phenyl]-5-(2-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3856711) is 1-[4-(dimethylamino)phenyl]-5-(2-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-5-(2-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-[4-(dimethylamino)phenyl]-5-(2-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is Cc1ccccc1N1C(=O)C2C(c3ccc(N(C)C)cc3)NC(C(=O)O)(c3ccccc3)C2C1=O.
What is the InChIKey of 1-[4-(dimethylamino)phenyl]-5-(2-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is OVKZTGYOZWHPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4/c1-17-9-7-8-12-21(17)31-25(32)22-23(26(31)33)28(27(34)35,19-10-5-4-6-11-19)29-24(22)18-13-15-20(16-14-18)30(2)3/h4-16,22-24,29H,1-3H3,(H,34,35).
What are the key properties of 1-[4-(dimethylamino)phenyl]-5-(2-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
1-[4-(dimethylamino)phenyl]-5-(2-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 469.54 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)phenyl]-5-(2-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3856711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).