1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-phenylphthalazin-1-yl)sulfanylethanone

C28H27N3O3S — CID 40792057

About 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-phenylphthalazin-1-yl)sulfanylethanone

1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-phenylphthalazin-1-yl)sulfanylethanone (PubChem CID 40792057) has the molecular formula C28H27N3O3S and a molecular weight of 485.61 g/mol. Its IUPAC name is 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-phenylphthalazin-1-yl)sulfanylethanone.

Molecular Properties

• Compound Name: 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-phenylphthalazin-1-yl)sulfanylethanone
• PubChem CID: 40792057
• Molecular Formula: C28H27N3O3S
• Molecular Weight: 485.61 g/mol
• Exact Mass: 485.18
• IUPAC Name: 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-phenylphthalazin-1-yl)sulfanylethanone
• SMILES: COc1ccc(OC)c([C@H]2CCCN2C(=O)CSc2nnc(-c3ccccc3)c3ccccc23)c1
• InChI: InChI=1S/C28H27N3O3S/c1-33-20-14-15-25(34-2)23(17-20)24-13-8-16-31(24)26(32)18-35-28-22-12-7-6-11-21(22)27(29-30-28)19-9-4-3-5-10-19/h3-7,9-12,14-15,17,24H,8,13,16,18H2,1-2H3/t24-/m1/s1
• InChIKey: OYVNMWQPCJPNQM-XMMPIXPASA-N
• XLogP: 5.77
• TPSA: 64.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.61
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-phenylphthalazin-1-yl)sulfanylethanone?

The IUPAC name of 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-phenylphthalazin-1-yl)sulfanylethanone (CID 40792057) is 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-phenylphthalazin-1-yl)sulfanylethanone.

What is the SMILES notation for 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-phenylphthalazin-1-yl)sulfanylethanone?

The canonical SMILES for 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-phenylphthalazin-1-yl)sulfanylethanone is COc1ccc(OC)c([C@H]2CCCN2C(=O)CSc2nnc(-c3ccccc3)c3ccccc23)c1.

What is the InChIKey of 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-phenylphthalazin-1-yl)sulfanylethanone?

The InChIKey is OYVNMWQPCJPNQM-XMMPIXPASA-N. The full InChI is InChI=1S/C28H27N3O3S/c1-33-20-14-15-25(34-2)23(17-20)24-13-8-16-31(24)26(32)18-35-28-22-12-7-6-11-21(22)27(29-30-28)19-9-4-3-5-10-19/h3-7,9-12,14-15,17,24H,8,13,16,18H2,1-2H3/t24-/m1/s1.

What are the key properties of 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-phenylphthalazin-1-yl)sulfanylethanone?

1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-phenylphthalazin-1-yl)sulfanylethanone has a molecular weight of 485.61 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-phenylphthalazin-1-yl)sulfanylethanone is sourced from PubChem (CID 40792057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).