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

C24H22N2O4 — CID 3701558

IUPAC3-benzyl-1-(2-methylphenyl)-4,6-dioxo-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESC#CCN1C(=O)C2C(c3ccccc3C)NC(Cc3ccccc3)(C(=O)O)C2C1=O
InChIInChI=1S/C24H22N2O4/c1-3-13-26-21(27)18-19(22(26)28)24(23(29)30,14-16-10-5-4-6-11-16)25-20(18)17-12-8-7-9-15(17)2/h1,4-12,18-20,25H,13-14H2,2H3,(H,29,30)
InChIKeyFDHMNFFVQPFIFF-UHFFFAOYSA-N
MW402.45 g/mol
LogP1.94
Rot. Bonds5

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

3-benzyl-1-(2-methylphenyl)-4,6-dioxo-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3701558) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is 3-benzyl-1-(2-methylphenyl)-4,6-dioxo-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name3-benzyl-1-(2-methylphenyl)-4,6-dioxo-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3701558
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name3-benzyl-1-(2-methylphenyl)-4,6-dioxo-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESC#CCN1C(=O)C2C(c3ccccc3C)NC(Cc3ccccc3)(C(=O)O)C2C1=O
InChIInChI=1S/C24H22N2O4/c1-3-13-26-21(27)18-19(22(26)28)24(23(29)30,14-16-10-5-4-6-11-16)25-20(18)17-12-8-7-9-15(17)2/h1,4-12,18-20,25H,13-14H2,2H3,(H,29,30)
InChIKeyFDHMNFFVQPFIFF-UHFFFAOYSA-N
XLogP1.94
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (1R,3R,3aR,6aS)-3-benzyl-5-ethyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11902462
5-benzyl-1-(2-methylphenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3789157
3-(carboxymethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3871259
3-(hydroxymethyl)-1-(2-methylphenyl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3718751
1-(2-methylphenyl)-3-(naphthalen-2-ylmethyl)-5-oct-3-enyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3800386
5-(3-chloro-4-methylphenyl)-3-[(4-hydroxyphenyl)methyl]-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 4988155
ethyl (1S,3R,3aR,6aS)-3-benzyl-5-ethyl-1-(2-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11891184
3-benzyl-5-but-3-enyl-1-(2-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3698564
3-(hydroxymethyl)-1,5-bis(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 4996714
3,5-dibenzyl-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3770892
3-(carboxymethyl)-4,6-dioxo-1-(4-phenoxyphenyl)-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3870763
(1R,3S,3aR,6aS)-3-benzyl-1-(2-chlorophenyl)-5-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 100893238

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-(2-methylphenyl)-4,6-dioxo-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 3-benzyl-1-(2-methylphenyl)-4,6-dioxo-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3701558) is 3-benzyl-1-(2-methylphenyl)-4,6-dioxo-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 3-benzyl-1-(2-methylphenyl)-4,6-dioxo-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 3-benzyl-1-(2-methylphenyl)-4,6-dioxo-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is C#CCN1C(=O)C2C(c3ccccc3C)NC(Cc3ccccc3)(C(=O)O)C2C1=O.
What is the InChIKey of 3-benzyl-1-(2-methylphenyl)-4,6-dioxo-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is FDHMNFFVQPFIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-3-13-26-21(27)18-19(22(26)28)24(23(29)30,14-16-10-5-4-6-11-16)25-20(18)17-12-8-7-9-15(17)2/h1,4-12,18-20,25H,13-14H2,2H3,(H,29,30).
What are the key properties of 3-benzyl-1-(2-methylphenyl)-4,6-dioxo-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
3-benzyl-1-(2-methylphenyl)-4,6-dioxo-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 402.45 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-(2-methylphenyl)-4,6-dioxo-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3701558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).