[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone

C25H23N3O3 — CID 134701685

IUPAC[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
SMILESCc1onc(-c2ccccc2)c1C(=O)N1C[C@@H](Cc2ccnc3ccccc23)[C@H](O)C1
InChIInChI=1S/C25H23N3O3/c1-16-23(24(27-31-16)17-7-3-2-4-8-17)25(30)28-14-19(22(29)15-28)13-18-11-12-26-21-10-6-5-9-20(18)21/h2-12,19,22,29H,13-15H2,1H3/t19-,22-/m1/s1
InChIKeyZKVHVNXIFSODRM-DENIHFKCSA-N
MW413.48 g/mol
LogP3.87
Rot. Bonds4

About [(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone

[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone (PubChem CID 134701685) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is [(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
PubChem CID134701685
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC Name[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
SMILESCc1onc(-c2ccccc2)c1C(=O)N1C[C@@H](Cc2ccnc3ccccc23)[C@H](O)C1
InChIInChI=1S/C25H23N3O3/c1-16-23(24(27-31-16)17-7-3-2-4-8-17)25(30)28-14-19(22(29)15-28)13-18-11-12-26-21-10-6-5-9-20(18)21/h2-12,19,22,29H,13-15H2,1H3/t19-,22-/m1/s1
InChIKeyZKVHVNXIFSODRM-DENIHFKCSA-N
XLogP3.87
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]ethanone
CID 134714631
[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(5-methyl-2H-triazol-4-yl)methanone
CID 155505985
(2,4-dimethyl-1,3-thiazol-5-yl)-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 134707297
[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 135098041
[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone
CID 135107597
[(2S,6R)-2,6-dimethylmorpholin-4-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 700898
[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-[5-(methoxymethyl)furan-2-yl]methanone
CID 155507941
[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-([1,2,4]triazolo[1,5-a]pyridin-7-yl)methanone
CID 155496034
formic acid;2-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one
CID 155972857
[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(1H-indazol-3-yl)methanone
CID 155496773
cyclopentyl-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 134708862
[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(1-methylcyclohexyl)methanone
CID 134714216

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of [(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone (CID 134701685) is [(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for [(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for [(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone is Cc1onc(-c2ccccc2)c1C(=O)N1C[C@@H](Cc2ccnc3ccccc23)[C@H](O)C1.
What is the InChIKey of [(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone?
The InChIKey is ZKVHVNXIFSODRM-DENIHFKCSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-16-23(24(27-31-16)17-7-3-2-4-8-17)25(30)28-14-19(22(29)15-28)13-18-11-12-26-21-10-6-5-9-20(18)21/h2-12,19,22,29H,13-15H2,1H3/t19-,22-/m1/s1.
What are the key properties of [(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone?
[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone has a molecular weight of 413.48 g/mol, XLogP of 3.87, 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]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 134701685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).