5-but-3-ynyl-1-(3-methoxy-2-phenylmethoxyphenyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C36H32N2O6 — CID 3276821

About 5-but-3-ynyl-1-(3-methoxy-2-phenylmethoxyphenyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

5-but-3-ynyl-1-(3-methoxy-2-phenylmethoxyphenyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3276821) has the molecular formula C36H32N2O6 and a molecular weight of 588.66 g/mol. Its IUPAC name is 5-but-3-ynyl-1-(3-methoxy-2-phenylmethoxyphenyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-but-3-ynyl-1-(3-methoxy-2-phenylmethoxyphenyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3276821
• Molecular Formula: C36H32N2O6
• Molecular Weight: 588.66 g/mol
• Exact Mass: 588.23
• IUPAC Name: 5-but-3-ynyl-1-(3-methoxy-2-phenylmethoxyphenyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: C#CCCN1C(=O)C2C(c3cccc(OC)c3OCc3ccccc3)NC(Cc3ccc4ccccc4c3)(C(=O)O)C2C1=O
• InChI: InChI=1S/C36H32N2O6/c1-3-4-19-38-33(39)29-30(34(38)40)36(35(41)42,21-24-17-18-25-13-8-9-14-26(25)20-24)37-31(29)27-15-10-16-28(43-2)32(27)44-22-23-11-6-5-7-12-23/h1,5-18,20,29-31,37H,4,19,21-22H2,2H3,(H,41,42)
• InChIKey: DUCZYKSMORJIFO-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.66
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-but-3-ynyl-1-(3-methoxy-2-phenylmethoxyphenyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3276821) is 5-but-3-ynyl-1-(3-methoxy-2-phenylmethoxyphenyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

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

The canonical SMILES for 5-but-3-ynyl-1-(3-methoxy-2-phenylmethoxyphenyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is C#CCCN1C(=O)C2C(c3cccc(OC)c3OCc3ccccc3)NC(Cc3ccc4ccccc4c3)(C(=O)O)C2C1=O.

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

The InChIKey is DUCZYKSMORJIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N2O6/c1-3-4-19-38-33(39)29-30(34(38)40)36(35(41)42,21-24-17-18-25-13-8-9-14-26(25)20-24)37-31(29)27-15-10-16-28(43-2)32(27)44-22-23-11-6-5-7-12-23/h1,5-18,20,29-31,37H,4,19,21-22H2,2H3,(H,41,42).

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

5-but-3-ynyl-1-(3-methoxy-2-phenylmethoxyphenyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 588.66 g/mol, XLogP of 4.76, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-but-3-ynyl-1-(3-methoxy-2-phenylmethoxyphenyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3276821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).