3-(1-hydroxyethyl)-1-(3-methoxy-2-phenylmethoxyphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C29H27N3O9 — CID 3749696

About 3-(1-hydroxyethyl)-1-(3-methoxy-2-phenylmethoxyphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

3-(1-hydroxyethyl)-1-(3-methoxy-2-phenylmethoxyphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3749696) has the molecular formula C29H27N3O9 and a molecular weight of 561.55 g/mol. Its IUPAC name is 3-(1-hydroxyethyl)-1-(3-methoxy-2-phenylmethoxyphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-(1-hydroxyethyl)-1-(3-methoxy-2-phenylmethoxyphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3749696
• Molecular Formula: C29H27N3O9
• Molecular Weight: 561.55 g/mol
• Exact Mass: 561.17
• IUPAC Name: 3-(1-hydroxyethyl)-1-(3-methoxy-2-phenylmethoxyphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: COc1cccc(C2NC(C(=O)O)(C(C)O)C3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)C23)c1OCc1ccccc1
• InChI: InChI=1S/C29H27N3O9/c1-16(33)29(28(36)37)23-22(26(34)31(27(23)35)18-10-6-11-19(14-18)32(38)39)24(30-29)20-12-7-13-21(40-2)25(20)41-15-17-8-4-3-5-9-17/h3-14,16,22-24,30,33H,15H2,1-2H3,(H,36,37)
• InChIKey: PKOBEYFPGOUGOA-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 168.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.55
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxyethyl)-1-(3-methoxy-2-phenylmethoxyphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of 3-(1-hydroxyethyl)-1-(3-methoxy-2-phenylmethoxyphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3749696) is 3-(1-hydroxyethyl)-1-(3-methoxy-2-phenylmethoxyphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

What is the SMILES notation for 3-(1-hydroxyethyl)-1-(3-methoxy-2-phenylmethoxyphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The canonical SMILES for 3-(1-hydroxyethyl)-1-(3-methoxy-2-phenylmethoxyphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is COc1cccc(C2NC(C(=O)O)(C(C)O)C3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)C23)c1OCc1ccccc1.

What is the InChIKey of 3-(1-hydroxyethyl)-1-(3-methoxy-2-phenylmethoxyphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The InChIKey is PKOBEYFPGOUGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O9/c1-16(33)29(28(36)37)23-22(26(34)31(27(23)35)18-10-6-11-19(14-18)32(38)39)24(30-29)20-12-7-13-21(40-2)25(20)41-15-17-8-4-3-5-9-17/h3-14,16,22-24,30,33H,15H2,1-2H3,(H,36,37).

What are the key properties of 3-(1-hydroxyethyl)-1-(3-methoxy-2-phenylmethoxyphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

3-(1-hydroxyethyl)-1-(3-methoxy-2-phenylmethoxyphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 561.55 g/mol, XLogP of 2.84, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-hydroxyethyl)-1-(3-methoxy-2-phenylmethoxyphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3749696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).