3-(carboxymethyl)-5-[(9,10-dioxoanthracen-2-yl)methyl]-4,6-dioxo-1-(4-phenoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C36H26N2O9 — CID 3734881

About 3-(carboxymethyl)-5-[(9,10-dioxoanthracen-2-yl)methyl]-4,6-dioxo-1-(4-phenoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

3-(carboxymethyl)-5-[(9,10-dioxoanthracen-2-yl)methyl]-4,6-dioxo-1-(4-phenoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3734881) has the molecular formula C36H26N2O9 and a molecular weight of 630.61 g/mol. Its IUPAC name is 3-(carboxymethyl)-5-[(9,10-dioxoanthracen-2-yl)methyl]-4,6-dioxo-1-(4-phenoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-(carboxymethyl)-5-[(9,10-dioxoanthracen-2-yl)methyl]-4,6-dioxo-1-(4-phenoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3734881
• Molecular Formula: C36H26N2O9
• Molecular Weight: 630.61 g/mol
• Exact Mass: 630.16
• IUPAC Name: 3-(carboxymethyl)-5-[(9,10-dioxoanthracen-2-yl)methyl]-4,6-dioxo-1-(4-phenoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: O=C(O)CC1(C(=O)O)NC(c2ccc(Oc3ccccc3)cc2)C2C(=O)N(Cc3ccc4c(c3)C(=O)c3ccccc3C4=O)C(=O)C21
• InChI: InChI=1S/C36H26N2O9/c39-27(40)17-36(35(45)46)29-28(30(37-36)20-11-13-22(14-12-20)47-21-6-2-1-3-7-21)33(43)38(34(29)44)18-19-10-15-25-26(16-19)32(42)24-9-5-4-8-23(24)31(25)41/h1-16,28-30,37H,17-18H2,(H,39,40)(H,45,46)
• InChIKey: QKNFDVNAJGYWSU-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 167.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.61
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethyl)-5-[(9,10-dioxoanthracen-2-yl)methyl]-4,6-dioxo-1-(4-phenoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of 3-(carboxymethyl)-5-[(9,10-dioxoanthracen-2-yl)methyl]-4,6-dioxo-1-(4-phenoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3734881) is 3-(carboxymethyl)-5-[(9,10-dioxoanthracen-2-yl)methyl]-4,6-dioxo-1-(4-phenoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

What is the SMILES notation for 3-(carboxymethyl)-5-[(9,10-dioxoanthracen-2-yl)methyl]-4,6-dioxo-1-(4-phenoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The canonical SMILES for 3-(carboxymethyl)-5-[(9,10-dioxoanthracen-2-yl)methyl]-4,6-dioxo-1-(4-phenoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is O=C(O)CC1(C(=O)O)NC(c2ccc(Oc3ccccc3)cc2)C2C(=O)N(Cc3ccc4c(c3)C(=O)c3ccccc3C4=O)C(=O)C21.

What is the InChIKey of 3-(carboxymethyl)-5-[(9,10-dioxoanthracen-2-yl)methyl]-4,6-dioxo-1-(4-phenoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The InChIKey is QKNFDVNAJGYWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26N2O9/c39-27(40)17-36(35(45)46)29-28(30(37-36)20-11-13-22(14-12-20)47-21-6-2-1-3-7-21)33(43)38(34(29)44)18-19-10-15-25-26(16-19)32(42)24-9-5-4-8-23(24)31(25)41/h1-16,28-30,37H,17-18H2,(H,39,40)(H,45,46).

What are the key properties of 3-(carboxymethyl)-5-[(9,10-dioxoanthracen-2-yl)methyl]-4,6-dioxo-1-(4-phenoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

3-(carboxymethyl)-5-[(9,10-dioxoanthracen-2-yl)methyl]-4,6-dioxo-1-(4-phenoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 630.61 g/mol, XLogP of 4.00, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(carboxymethyl)-5-[(9,10-dioxoanthracen-2-yl)methyl]-4,6-dioxo-1-(4-phenoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3734881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).