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

C21H21N3O5 — CID 3718751

IUPAC3-(hydroxymethyl)-1-(2-methylphenyl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCc1ccccc1C1NC(CO)(C(=O)O)C2C(=O)N(Cc3ccccn3)C(=O)C12
InChIInChI=1S/C21H21N3O5/c1-12-6-2-3-8-14(12)17-15-16(21(11-25,23-17)20(28)29)19(27)24(18(15)26)10-13-7-4-5-9-22-13/h2-9,15-17,23,25H,10-11H2,1H3,(H,28,29)
InChIKeyGFRCQCVYFRRKEJ-UHFFFAOYSA-N
MW395.42 g/mol
LogP0.65
Rot. Bonds5

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

3-(hydroxymethyl)-1-(2-methylphenyl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3718751) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is 3-(hydroxymethyl)-1-(2-methylphenyl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name3-(hydroxymethyl)-1-(2-methylphenyl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3718751
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name3-(hydroxymethyl)-1-(2-methylphenyl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCc1ccccc1C1NC(CO)(C(=O)O)C2C(=O)N(Cc3ccccn3)C(=O)C12
InChIInChI=1S/C21H21N3O5/c1-12-6-2-3-8-14(12)17-15-16(21(11-25,23-17)20(28)29)19(27)24(18(15)26)10-13-7-4-5-9-22-13/h2-9,15-17,23,25H,10-11H2,1H3,(H,28,29)
InChIKeyGFRCQCVYFRRKEJ-UHFFFAOYSA-N
XLogP0.65
TPSA119.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-benzyl-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3698422
1-(2-cyanophenyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3872121
3-(1H-indol-3-ylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3756604
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
5-benzyl-3-(carboxymethyl)-1-(2,5-dimethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3732783
1-(2-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-5-(2-phenylsulfanylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3861901
3-(carboxymethyl)-1-(5-chloro-2-nitrophenyl)-4,6-dioxo-5-(2-pyridin-2-ylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3463262
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
3-(carboxymethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-5-(2-pyridin-2-ylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3871244
5-tert-butyl-3-(hydroxymethyl)-1-(2-hydroxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3722573
5-butyl-3-(carboxymethyl)-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3751548

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-1-(2-methylphenyl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 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) is 3-(hydroxymethyl)-1-(2-methylphenyl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 3-(hydroxymethyl)-1-(2-methylphenyl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 3-(hydroxymethyl)-1-(2-methylphenyl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is Cc1ccccc1C1NC(CO)(C(=O)O)C2C(=O)N(Cc3ccccn3)C(=O)C12.
What is the InChIKey of 3-(hydroxymethyl)-1-(2-methylphenyl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is GFRCQCVYFRRKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-12-6-2-3-8-14(12)17-15-16(21(11-25,23-17)20(28)29)19(27)24(18(15)26)10-13-7-4-5-9-22-13/h2-9,15-17,23,25H,10-11H2,1H3,(H,28,29).
What are the key properties of 3-(hydroxymethyl)-1-(2-methylphenyl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
3-(hydroxymethyl)-1-(2-methylphenyl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 395.42 g/mol, XLogP of 0.65, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-1-(2-methylphenyl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3718751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).