(2R,3R,10bS)-2-(2,4-dimethoxyphenyl)-3-(2,2-dimethylpropanoyl)spiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione

C32H30N2O5 — CID 6580355

About (2R,3R,10bS)-2-(2,4-dimethoxyphenyl)-3-(2,2-dimethylpropanoyl)spiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione

(2R,3R,10bS)-2-(2,4-dimethoxyphenyl)-3-(2,2-dimethylpropanoyl)spiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione (PubChem CID 6580355) has the molecular formula C32H30N2O5 and a molecular weight of 522.60 g/mol. Its IUPAC name is (2R,3R,10bS)-2-(2,4-dimethoxyphenyl)-3-(2,2-dimethylpropanoyl)spiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (2R,3R,10bS)-2-(2,4-dimethoxyphenyl)-3-(2,2-dimethylpropanoyl)spiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione
• PubChem CID: 6580355
• Molecular Formula: C32H30N2O5
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.22
• IUPAC Name: (2R,3R,10bS)-2-(2,4-dimethoxyphenyl)-3-(2,2-dimethylpropanoyl)spiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione
• SMILES: COc1ccc([C@H]2[C@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4[C@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1
• InChI: InChI=1S/C32H30N2O5/c1-31(2,3)30(37)26-25(23-15-14-19(38-4)16-24(23)39-5)32(28(35)21-12-8-9-13-22(21)29(32)36)27-20-11-7-6-10-18(20)17-33-34(26)27/h6-17,25-27H,1-5H3/t25-,26+,27-/m0/s1
• InChIKey: FPVOSZGNVGNVLR-VJGNERBWSA-N
• XLogP: 5.24
• TPSA: 85.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,10bS)-2-(2,4-dimethoxyphenyl)-3-(2,2-dimethylpropanoyl)spiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione?

The IUPAC name of (2R,3R,10bS)-2-(2,4-dimethoxyphenyl)-3-(2,2-dimethylpropanoyl)spiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione (CID 6580355) is (2R,3R,10bS)-2-(2,4-dimethoxyphenyl)-3-(2,2-dimethylpropanoyl)spiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione.

What is the SMILES notation for (2R,3R,10bS)-2-(2,4-dimethoxyphenyl)-3-(2,2-dimethylpropanoyl)spiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione?

The canonical SMILES for (2R,3R,10bS)-2-(2,4-dimethoxyphenyl)-3-(2,2-dimethylpropanoyl)spiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione is COc1ccc([C@H]2[C@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4[C@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1.

What is the InChIKey of (2R,3R,10bS)-2-(2,4-dimethoxyphenyl)-3-(2,2-dimethylpropanoyl)spiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione?

The InChIKey is FPVOSZGNVGNVLR-VJGNERBWSA-N. The full InChI is InChI=1S/C32H30N2O5/c1-31(2,3)30(37)26-25(23-15-14-19(38-4)16-24(23)39-5)32(28(35)21-12-8-9-13-22(21)29(32)36)27-20-11-7-6-10-18(20)17-33-34(26)27/h6-17,25-27H,1-5H3/t25-,26+,27-/m0/s1.

What are the key properties of (2R,3R,10bS)-2-(2,4-dimethoxyphenyl)-3-(2,2-dimethylpropanoyl)spiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione?

(2R,3R,10bS)-2-(2,4-dimethoxyphenyl)-3-(2,2-dimethylpropanoyl)spiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione has a molecular weight of 522.60 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,10bS)-2-(2,4-dimethoxyphenyl)-3-(2,2-dimethylpropanoyl)spiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione is sourced from PubChem (CID 6580355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).