1-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone

C25H28N2O3 — CID 135107894

About 1-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone

1-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone (PubChem CID 135107894) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is 1-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone.

Molecular Properties

• Compound Name: 1-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone
• PubChem CID: 135107894
• Molecular Formula: C25H28N2O3
• Molecular Weight: 404.51 g/mol
• Exact Mass: 404.21
• IUPAC Name: 1-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone
• SMILES: Cc1ccc(C)c(OCC(=O)N2C[C@@H](Cc3ccnc4ccccc34)[C@@H](O)C2)c1C
• InChI: InChI=1S/C25H28N2O3/c1-16-8-9-17(2)25(18(16)3)30-15-24(29)27-13-20(23(28)14-27)12-19-10-11-26-22-7-5-4-6-21(19)22/h4-11,20,23,28H,12-15H2,1-3H3/t20-,23+/m1/s1
• InChIKey: IUCJAPZYONLLLH-OFNKIYASSA-N
• XLogP: 3.60
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.51
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone?

The IUPAC name of 1-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone (CID 135107894) is 1-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone.

What is the SMILES notation for 1-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone?

The canonical SMILES for 1-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone is Cc1ccc(C)c(OCC(=O)N2C[C@@H](Cc3ccnc4ccccc34)[C@@H](O)C2)c1C.

What is the InChIKey of 1-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone?

The InChIKey is IUCJAPZYONLLLH-OFNKIYASSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-16-8-9-17(2)25(18(16)3)30-15-24(29)27-13-20(23(28)14-27)12-19-10-11-26-22-7-5-4-6-21(19)22/h4-11,20,23,28H,12-15H2,1-3H3/t20-,23+/m1/s1.

What are the key properties of 1-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone?

1-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone has a molecular weight of 404.51 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone is sourced from PubChem (CID 135107894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).