3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one

C22H25N3O3 — CID 134700993

IUPAC3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one
SMILESCc1noc(C)c1CCC(=O)N1C[C@@H](Cc2ccc3ccccc3n2)[C@H](O)C1
InChIInChI=1S/C22H25N3O3/c1-14-19(15(2)28-24-14)9-10-22(27)25-12-17(21(26)13-25)11-18-8-7-16-5-3-4-6-20(16)23-18/h3-8,17,21,26H,9-13H2,1-2H3/t17-,21-/m1/s1
InChIKeyMRYJINMICHHIBT-DYESRHJHSA-N
MW379.46 g/mol
LogP2.83
Rot. Bonds5

About 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one

3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 134700993) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID134700993
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one
SMILESCc1noc(C)c1CCC(=O)N1C[C@@H](Cc2ccc3ccccc3n2)[C@H](O)C1
InChIInChI=1S/C22H25N3O3/c1-14-19(15(2)28-24-14)9-10-22(27)25-12-17(21(26)13-25)11-18-8-7-16-5-3-4-6-20(16)23-18/h3-8,17,21,26H,9-13H2,1-2H3/t17-,21-/m1/s1
InChIKeyMRYJINMICHHIBT-DYESRHJHSA-N
XLogP2.83
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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(2,3-dimethylquinoxalin-6-yl)-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 155505920
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[1-(difluoromethyl)-5-methylpyrrol-2-yl]-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 135098723
[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]-([1,2]oxazolo[3,4-b]pyridin-3-yl)methanone
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1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one (CID 134700993) is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one is Cc1noc(C)c1CCC(=O)N1C[C@@H](Cc2ccc3ccccc3n2)[C@H](O)C1.
What is the InChIKey of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is MRYJINMICHHIBT-DYESRHJHSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-14-19(15(2)28-24-14)9-10-22(27)25-12-17(21(26)13-25)11-18-8-7-16-5-3-4-6-20(16)23-18/h3-8,17,21,26H,9-13H2,1-2H3/t17-,21-/m1/s1.
What are the key properties of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one?
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 379.46 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 134700993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).