3-(2,4-dimethylphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one

C20H25N3O2 — CID 135119858

About 3-(2,4-dimethylphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one

3-(2,4-dimethylphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 135119858) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(2,4-dimethylphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one
• PubChem CID: 135119858
• Molecular Formula: C20H25N3O2
• Molecular Weight: 339.44 g/mol
• Exact Mass: 339.19
• IUPAC Name: 3-(2,4-dimethylphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one
• SMILES: Cc1ccc(CCC(=O)N2C[C@@H](Cc3cnccn3)[C@H](O)C2)c(C)c1
• InChI: InChI=1S/C20H25N3O2/c1-14-3-4-16(15(2)9-14)5-6-20(25)23-12-17(19(24)13-23)10-18-11-21-7-8-22-18/h3-4,7-9,11,17,19,24H,5-6,10,12-13H2,1-2H3/t17-,19-/m1/s1
• InChIKey: XXTDLNLQDDBLGY-IEBWSBKVSA-N
• XLogP: 2.09
• TPSA: 66.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	339.44
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one?

The IUPAC name of 3-(2,4-dimethylphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one (CID 135119858) is 3-(2,4-dimethylphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one.

What is the SMILES notation for 3-(2,4-dimethylphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one?

The canonical SMILES for 3-(2,4-dimethylphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one is Cc1ccc(CCC(=O)N2C[C@@H](Cc3cnccn3)[C@H](O)C2)c(C)c1.

What is the InChIKey of 3-(2,4-dimethylphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one?

The InChIKey is XXTDLNLQDDBLGY-IEBWSBKVSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-14-3-4-16(15(2)9-14)5-6-20(25)23-12-17(19(24)13-23)10-18-11-21-7-8-22-18/h3-4,7-9,11,17,19,24H,5-6,10,12-13H2,1-2H3/t17-,19-/m1/s1.

What are the key properties of 3-(2,4-dimethylphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one?

3-(2,4-dimethylphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 339.44 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dimethylphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 135119858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).