5-tert-butyl-3-methyl-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C22H24N2O4 — CID 3756991

IUPAC5-tert-butyl-3-methyl-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCC1(C(=O)O)NC(c2cccc3ccccc23)C2C(=O)N(C(C)(C)C)C(=O)C21
InChIInChI=1S/C22H24N2O4/c1-21(2,3)24-18(25)15-16(19(24)26)22(4,20(27)28)23-17(15)14-11-7-9-12-8-5-6-10-13(12)14/h5-11,15-17,23H,1-4H3,(H,27,28)
InChIKeyOARPXZOKVFZSBH-UHFFFAOYSA-N
MW380.44 g/mol
LogP2.73
Rot. Bonds2

About 5-tert-butyl-3-methyl-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

5-tert-butyl-3-methyl-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3756991) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 5-tert-butyl-3-methyl-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-3-methyl-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3756991
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name5-tert-butyl-3-methyl-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCC1(C(=O)O)NC(c2cccc3ccccc23)C2C(=O)N(C(C)(C)C)C(=O)C21
InChIInChI=1S/C22H24N2O4/c1-21(2,3)24-18(25)15-16(19(24)26)22(4,20(27)28)23-17(15)14-11-7-9-12-8-5-6-10-13(12)14/h5-11,15-17,23H,1-4H3,(H,27,28)
InChIKeyOARPXZOKVFZSBH-UHFFFAOYSA-N
XLogP2.73
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(2,6-diethylphenyl)-3-methyl-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3798223
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-tert-butyl-3-(carboxymethyl)-1-(3-methoxy-2-phenylmethoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3290445
(1S,3S,3aS,6aR)-1-(5-bromo-2-hydroxyphenyl)-3-methyl-5-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 99735932
5-benzyl-1-(4-methoxynaphthalen-1-yl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3757000
(1S,3S,3aS,6aS)-1-(2-hydroxyphenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 26341944
(1R,3S,3aR,6aS)-5-benzyl-1-(2-hydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 7127424
5-tert-butyl-3-(1-hydroxyethyl)-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3744467
5-(4-ethylphenyl)-1-(4-methoxynaphthalen-1-yl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 5100096
5-(4-acetylphenyl)-3-(carboxymethyl)-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3298415
(1R,3R,3aS,6aS)-5-benzyl-1-(2,4-dihydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 7282674
(1R,3S,3aR,6aR)-5-benzyl-1-(2-hydroxy-3-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 99736291

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-methyl-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 5-tert-butyl-3-methyl-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3756991) is 5-tert-butyl-3-methyl-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-3-methyl-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-tert-butyl-3-methyl-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CC1(C(=O)O)NC(c2cccc3ccccc23)C2C(=O)N(C(C)(C)C)C(=O)C21.
What is the InChIKey of 5-tert-butyl-3-methyl-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is OARPXZOKVFZSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-21(2,3)24-18(25)15-16(19(24)26)22(4,20(27)28)23-17(15)14-11-7-9-12-8-5-6-10-13(12)14/h5-11,15-17,23H,1-4H3,(H,27,28).
What are the key properties of 5-tert-butyl-3-methyl-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
5-tert-butyl-3-methyl-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 380.44 g/mol, XLogP of 2.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-methyl-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3756991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).