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

C38H36N4O6 — CID 3806191

About 5-[(3,5-dimethylpyrazol-1-yl)methyl]-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-[(3,5-dimethylpyrazol-1-yl)methyl]-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 3806191) has the molecular formula C38H36N4O6 and a molecular weight of 644.73 g/mol. Its IUPAC name is 5-[(3,5-dimethylpyrazol-1-yl)methyl]-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-[(3,5-dimethylpyrazol-1-yl)methyl]-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: 3806191
• Molecular Formula: C38H36N4O6
• Molecular Weight: 644.73 g/mol
• Exact Mass: 644.26
• IUPAC Name: 5-[(3,5-dimethylpyrazol-1-yl)methyl]-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: COc1cccc(C2NC(Cc3ccc4ccccc4c3)(C(=O)O)C3C(=O)N(Cn4nc(C)cc4C)C(=O)C23)c1OCc1ccccc1
• InChI: InChI=1S/C38H36N4O6/c1-23-18-24(2)42(40-23)22-41-35(43)31-32(36(41)44)38(37(45)46,20-26-16-17-27-12-7-8-13-28(27)19-26)39-33(31)29-14-9-15-30(47-3)34(29)48-21-25-10-5-4-6-11-25/h4-19,31-33,39H,20-22H2,1-3H3,(H,45,46)
• InChIKey: LWQONDUBCFJPDH-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 122.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.73
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethylpyrazol-1-yl)methyl]-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-[(3,5-dimethylpyrazol-1-yl)methyl]-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 3806191) is 5-[(3,5-dimethylpyrazol-1-yl)methyl]-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-[(3,5-dimethylpyrazol-1-yl)methyl]-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-[(3,5-dimethylpyrazol-1-yl)methyl]-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 COc1cccc(C2NC(Cc3ccc4ccccc4c3)(C(=O)O)C3C(=O)N(Cn4nc(C)cc4C)C(=O)C23)c1OCc1ccccc1.

What is the InChIKey of 5-[(3,5-dimethylpyrazol-1-yl)methyl]-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 LWQONDUBCFJPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N4O6/c1-23-18-24(2)42(40-23)22-41-35(43)31-32(36(41)44)38(37(45)46,20-26-16-17-27-12-7-8-13-28(27)19-26)39-33(31)29-14-9-15-30(47-3)34(29)48-21-25-10-5-4-6-11-25/h4-19,31-33,39H,20-22H2,1-3H3,(H,45,46).

What are the key properties of 5-[(3,5-dimethylpyrazol-1-yl)methyl]-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-[(3,5-dimethylpyrazol-1-yl)methyl]-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 644.73 g/mol, XLogP of 5.21, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3,5-dimethylpyrazol-1-yl)methyl]-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 3806191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).