5-ethyl-3-(2-methylpropyl)-1-naphthalen-2-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C23H26N2O4 — CID 3875697

IUPAC5-ethyl-3-(2-methylpropyl)-1-naphthalen-2-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCN1C(=O)C2C(c3ccc4ccccc4c3)NC(CC(C)C)(C(=O)O)C2C1=O
InChIInChI=1S/C23H26N2O4/c1-4-25-20(26)17-18(21(25)27)23(22(28)29,12-13(2)3)24-19(17)16-10-9-14-7-5-6-8-15(14)11-16/h5-11,13,17-19,24H,4,12H2,1-3H3,(H,28,29)
InChIKeySQPILVNWVSKLBY-UHFFFAOYSA-N
MW394.47 g/mol
LogP2.97
Rot. Bonds5

About 5-ethyl-3-(2-methylpropyl)-1-naphthalen-2-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

5-ethyl-3-(2-methylpropyl)-1-naphthalen-2-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3875697) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 5-ethyl-3-(2-methylpropyl)-1-naphthalen-2-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-3-(2-methylpropyl)-1-naphthalen-2-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3875697
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name5-ethyl-3-(2-methylpropyl)-1-naphthalen-2-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCN1C(=O)C2C(c3ccc4ccccc4c3)NC(CC(C)C)(C(=O)O)C2C1=O
InChIInChI=1S/C23H26N2O4/c1-4-25-20(26)17-18(21(25)27)23(22(28)29,12-13(2)3)24-19(17)16-10-9-14-7-5-6-8-15(14)11-16/h5-11,13,17-19,24H,4,12H2,1-3H3,(H,28,29)
InChIKeySQPILVNWVSKLBY-UHFFFAOYSA-N
XLogP2.97
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.97
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-benzyl-1-naphthalen-2-yl-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3871998
(1R,3R,3aR,6aS)-5-butyl-1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 11894061
(1S,3R,3aR,6aS)-5-butyl-1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 11894065
5-tert-butyl-3-(2-methylpropyl)-4,6-dioxo-1-(4-phenoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3871992
methyl (1S,3R,3aS,6aR)-1-[4-(3,4-dichlorophenyl)phenyl]-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 24892289
5-ethyl-4,6-dioxo-1-(4-phenylphenyl)-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3374082
(1R,3S,3aS,6aR)-5-benzyl-1-(2-hydroxy-4-methoxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 124821109
5-[2-(methylamino)ethyl]-3-(naphthalen-2-ylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3802213
5-benzyl-1-(3,5-dichloro-2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 4165550
(1S,3S,3aS,6aR)-5-benzyl-1-(5-bromo-2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 99980435
5-tert-butyl-1-(4-chlorophenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3873070
ethyl (1R,3R,3aR,6aS)-3,5-diethyl-1-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7401440

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-(2-methylpropyl)-1-naphthalen-2-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 5-ethyl-3-(2-methylpropyl)-1-naphthalen-2-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3875697) is 5-ethyl-3-(2-methylpropyl)-1-naphthalen-2-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-ethyl-3-(2-methylpropyl)-1-naphthalen-2-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-ethyl-3-(2-methylpropyl)-1-naphthalen-2-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCN1C(=O)C2C(c3ccc4ccccc4c3)NC(CC(C)C)(C(=O)O)C2C1=O.
What is the InChIKey of 5-ethyl-3-(2-methylpropyl)-1-naphthalen-2-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is SQPILVNWVSKLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-4-25-20(26)17-18(21(25)27)23(22(28)29,12-13(2)3)24-19(17)16-10-9-14-7-5-6-8-15(14)11-16/h5-11,13,17-19,24H,4,12H2,1-3H3,(H,28,29).
What are the key properties of 5-ethyl-3-(2-methylpropyl)-1-naphthalen-2-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
5-ethyl-3-(2-methylpropyl)-1-naphthalen-2-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 394.47 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-(2-methylpropyl)-1-naphthalen-2-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3875697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).