[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-[2-(1-methylimidazol-2-yl)phenyl]methanone

C21H24N4O3 — CID 135088062

IUPAC[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-[2-(1-methylimidazol-2-yl)phenyl]methanone
SMILESCO[C@H]1CN(C(=O)c2ccccc2-c2nccn2C)C[C@H]1Cc1cc(C)no1
InChIInChI=1S/C21H24N4O3/c1-14-10-16(28-23-14)11-15-12-25(13-19(15)27-3)21(26)18-7-5-4-6-17(18)20-22-8-9-24(20)2/h4-10,15,19H,11-13H2,1-3H3/t15-,19+/m1/s1
InChIKeyUYUQKKVNYLGJTI-BEFAXECRSA-N
MW380.45 g/mol
LogP2.71
Rot. Bonds5

About [(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-[2-(1-methylimidazol-2-yl)phenyl]methanone

[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-[2-(1-methylimidazol-2-yl)phenyl]methanone (PubChem CID 135088062) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is [(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-[2-(1-methylimidazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-[2-(1-methylimidazol-2-yl)phenyl]methanone
PubChem CID135088062
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-[2-(1-methylimidazol-2-yl)phenyl]methanone
SMILESCO[C@H]1CN(C(=O)c2ccccc2-c2nccn2C)C[C@H]1Cc1cc(C)no1
InChIInChI=1S/C21H24N4O3/c1-14-10-16(28-23-14)11-15-12-25(13-19(15)27-3)21(26)18-7-5-4-6-17(18)20-22-8-9-24(20)2/h4-10,15,19H,11-13H2,1-3H3/t15-,19+/m1/s1
InChIKeyUYUQKKVNYLGJTI-BEFAXECRSA-N
XLogP2.71
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-[2-(1-methylimidazol-2-yl)phenyl]methanone?
The IUPAC name of [(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-[2-(1-methylimidazol-2-yl)phenyl]methanone (CID 135088062) is [(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-[2-(1-methylimidazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-[2-(1-methylimidazol-2-yl)phenyl]methanone?
The canonical SMILES for [(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-[2-(1-methylimidazol-2-yl)phenyl]methanone is CO[C@H]1CN(C(=O)c2ccccc2-c2nccn2C)C[C@H]1Cc1cc(C)no1.
What is the InChIKey of [(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-[2-(1-methylimidazol-2-yl)phenyl]methanone?
The InChIKey is UYUQKKVNYLGJTI-BEFAXECRSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-14-10-16(28-23-14)11-15-12-25(13-19(15)27-3)21(26)18-7-5-4-6-17(18)20-22-8-9-24(20)2/h4-10,15,19H,11-13H2,1-3H3/t15-,19+/m1/s1.
What are the key properties of [(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-[2-(1-methylimidazol-2-yl)phenyl]methanone?
[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-[2-(1-methylimidazol-2-yl)phenyl]methanone has a molecular weight of 380.45 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-[2-(1-methylimidazol-2-yl)phenyl]methanone is sourced from PubChem (CID 135088062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).