(1R,2R,3aR)-7-chloro-1-(2,2-dimethylpropanoyl)-2-(3,4,5-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C34H32ClNO6 — CID 98326946

About (1R,2R,3aR)-7-chloro-1-(2,2-dimethylpropanoyl)-2-(3,4,5-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

(1R,2R,3aR)-7-chloro-1-(2,2-dimethylpropanoyl)-2-(3,4,5-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 98326946) has the molecular formula C34H32ClNO6 and a molecular weight of 586.08 g/mol. Its IUPAC name is (1R,2R,3aR)-7-chloro-1-(2,2-dimethylpropanoyl)-2-(3,4,5-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1R,2R,3aR)-7-chloro-1-(2,2-dimethylpropanoyl)-2-(3,4,5-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 98326946
• Molecular Formula: C34H32ClNO6
• Molecular Weight: 586.08 g/mol
• Exact Mass: 585.19
• IUPAC Name: (1R,2R,3aR)-7-chloro-1-(2,2-dimethylpropanoyl)-2-(3,4,5-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: COc1cc([C@H]2[C@H](C(=O)C(C)(C)C)N3c4ccc(Cl)cc4C=C[C@@H]3C23C(=O)c2ccccc2C3=O)cc(OC)c1OC
• InChI: InChI=1S/C34H32ClNO6/c1-33(2,3)32(39)28-27(19-16-24(40-4)29(42-6)25(17-19)41-5)34(30(37)21-9-7-8-10-22(21)31(34)38)26-14-11-18-15-20(35)12-13-23(18)36(26)28/h7-17,26-28H,1-6H3/t26-,27+,28-/m1/s1
• InChIKey: YGBJCZKRUJLZRA-OZNIXHKMSA-N
• XLogP: 6.41
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.08
LogP ≤ 5	6.41
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 (1R,2R,3aR)-7-chloro-1-(2,2-dimethylpropanoyl)-2-(3,4,5-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1R,2R,3aR)-7-chloro-1-(2,2-dimethylpropanoyl)-2-(3,4,5-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 98326946) is (1R,2R,3aR)-7-chloro-1-(2,2-dimethylpropanoyl)-2-(3,4,5-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

What is the SMILES notation for (1R,2R,3aR)-7-chloro-1-(2,2-dimethylpropanoyl)-2-(3,4,5-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The canonical SMILES for (1R,2R,3aR)-7-chloro-1-(2,2-dimethylpropanoyl)-2-(3,4,5-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is COc1cc([C@H]2[C@H](C(=O)C(C)(C)C)N3c4ccc(Cl)cc4C=C[C@@H]3C23C(=O)c2ccccc2C3=O)cc(OC)c1OC.

What is the InChIKey of (1R,2R,3aR)-7-chloro-1-(2,2-dimethylpropanoyl)-2-(3,4,5-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The InChIKey is YGBJCZKRUJLZRA-OZNIXHKMSA-N. The full InChI is InChI=1S/C34H32ClNO6/c1-33(2,3)32(39)28-27(19-16-24(40-4)29(42-6)25(17-19)41-5)34(30(37)21-9-7-8-10-22(21)31(34)38)26-14-11-18-15-20(35)12-13-23(18)36(26)28/h7-17,26-28H,1-6H3/t26-,27+,28-/m1/s1.

What are the key properties of (1R,2R,3aR)-7-chloro-1-(2,2-dimethylpropanoyl)-2-(3,4,5-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

(1R,2R,3aR)-7-chloro-1-(2,2-dimethylpropanoyl)-2-(3,4,5-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 586.08 g/mol, XLogP of 6.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3aR)-7-chloro-1-(2,2-dimethylpropanoyl)-2-(3,4,5-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 98326946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).