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

C23H25N3O4 — CID 3839635

IUPAC3-butyl-5-(2-methylphenyl)-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCCCC1(C(=O)O)NC(c2ccccn2)C2C(=O)N(c3ccccc3C)C(=O)C21
InChIInChI=1S/C23H25N3O4/c1-3-4-12-23(22(29)30)18-17(19(25-23)15-10-7-8-13-24-15)20(27)26(21(18)28)16-11-6-5-9-14(16)2/h5-11,13,17-19,25H,3-4,12H2,1-2H3,(H,29,30)
InChIKeyKVNKJONARZYSND-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.85
Rot. Bonds6

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

3-butyl-5-(2-methylphenyl)-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3839635) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 3-butyl-5-(2-methylphenyl)-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name3-butyl-5-(2-methylphenyl)-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3839635
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name3-butyl-5-(2-methylphenyl)-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCCCC1(C(=O)O)NC(c2ccccn2)C2C(=O)N(c3ccccc3C)C(=O)C21
InChIInChI=1S/C23H25N3O4/c1-3-4-12-23(22(29)30)18-17(19(25-23)15-10-7-8-13-24-15)20(27)26(21(18)28)16-11-6-5-9-14(16)2/h5-11,13,17-19,25H,3-4,12H2,1-2H3,(H,29,30)
InChIKeyKVNKJONARZYSND-UHFFFAOYSA-N
XLogP2.85
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-aminobutyl)-4,6-dioxo-5-phenyl-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3764044
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-5-(2-methylphenyl)-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 5009766
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
3-(hydroxymethyl)-5-(2-methylphenyl)-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 4996692
5-(4-ethylphenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 5007934
3-(4-aminobutyl)-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3764045
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
3-butyl-4,6-dioxo-1-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3871428
3-[(4-hydroxyphenyl)methyl]-1-(2-methoxyphenyl)-5-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3508911
3-butan-2-yl-5-(2-methylphenyl)-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 5160054
(1S,3S,3aR,6aS)-3-ethyl-1-(2-hydroxyphenyl)-5-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 124837499

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-(2-methylphenyl)-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 3-butyl-5-(2-methylphenyl)-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3839635) is 3-butyl-5-(2-methylphenyl)-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 3-butyl-5-(2-methylphenyl)-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 3-butyl-5-(2-methylphenyl)-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCCCC1(C(=O)O)NC(c2ccccn2)C2C(=O)N(c3ccccc3C)C(=O)C21.
What is the InChIKey of 3-butyl-5-(2-methylphenyl)-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is KVNKJONARZYSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-3-4-12-23(22(29)30)18-17(19(25-23)15-10-7-8-13-24-15)20(27)26(21(18)28)16-11-6-5-9-14(16)2/h5-11,13,17-19,25H,3-4,12H2,1-2H3,(H,29,30).
What are the key properties of 3-butyl-5-(2-methylphenyl)-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
3-butyl-5-(2-methylphenyl)-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 407.47 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-(2-methylphenyl)-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3839635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).