[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone

C24H21N3O3 — CID 135107597

About [(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone

[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone (PubChem CID 135107597) has the molecular formula C24H21N3O3 and a molecular weight of 399.45 g/mol. Its IUPAC name is [(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone.

Molecular Properties

• Compound Name: [(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone
• PubChem CID: 135107597
• Molecular Formula: C24H21N3O3
• Molecular Weight: 399.45 g/mol
• Exact Mass: 399.16
• IUPAC Name: [(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone
• SMILES: O=C(c1ccc(-c2cnco2)cc1)N1C[C@@H](Cc2ccnc3ccccc23)[C@H](O)C1
• InChI: InChI=1S/C24H21N3O3/c28-22-14-27(24(29)17-7-5-16(6-8-17)23-12-25-15-30-23)13-19(22)11-18-9-10-26-21-4-2-1-3-20(18)21/h1-10,12,15,19,22,28H,11,13-14H2/t19-,22-/m1/s1
• InChIKey: PYUFGICRFLKXRV-DENIHFKCSA-N
• XLogP: 3.57
• TPSA: 79.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.45
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone?

The IUPAC name of [(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone (CID 135107597) is [(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone.

What is the SMILES notation for [(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone?

The canonical SMILES for [(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone is O=C(c1ccc(-c2cnco2)cc1)N1C[C@@H](Cc2ccnc3ccccc23)[C@H](O)C1.

What is the InChIKey of [(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone?

The InChIKey is PYUFGICRFLKXRV-DENIHFKCSA-N. The full InChI is InChI=1S/C24H21N3O3/c28-22-14-27(24(29)17-7-5-16(6-8-17)23-12-25-15-30-23)13-19(22)11-18-9-10-26-21-4-2-1-3-20(18)21/h1-10,12,15,19,22,28H,11,13-14H2/t19-,22-/m1/s1.

What are the key properties of [(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone?

[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone has a molecular weight of 399.45 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone is sourced from PubChem (CID 135107597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).