(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

C24H19BrN2O5 — CID 99735932

About (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

(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 (PubChem CID 99735932) has the molecular formula C24H19BrN2O5 and a molecular weight of 495.33 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 99735932
• Molecular Formula: C24H19BrN2O5
• Molecular Weight: 495.33 g/mol
• Exact Mass: 494.05
• IUPAC Name: (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
• SMILES: C[C@]1(C(=O)O)N[C@H](c2cc(Br)ccc2O)[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]21
• InChI: InChI=1S/C24H19BrN2O5/c1-24(23(31)32)19-18(20(26-24)15-11-13(25)9-10-17(15)28)21(29)27(22(19)30)16-8-4-6-12-5-2-3-7-14(12)16/h2-11,18-20,26,28H,1H3,(H,31,32)/t18-,19-,20-,24+/m1/s1
• InChIKey: QYJVHFREOZUEMC-FIXDAVPBSA-N
• XLogP: 3.60
• TPSA: 106.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.33
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C[C@]1(C(=O)O)N[C@H](c2cc(Br)ccc2O)[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]21.

What is the InChIKey of (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?

The InChIKey is QYJVHFREOZUEMC-FIXDAVPBSA-N. The full InChI is InChI=1S/C24H19BrN2O5/c1-24(23(31)32)19-18(20(26-24)15-11-13(25)9-10-17(15)28)21(29)27(22(19)30)16-8-4-6-12-5-2-3-7-14(12)16/h2-11,18-20,26,28H,1H3,(H,31,32)/t18-,19-,20-,24+/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 495.33 g/mol, XLogP of 3.60, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 99735932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).