[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-(2-phenyl-1,3-oxazol-5-yl)methanone

C24H25N3O3 — CID 176799617

IUPAC[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-(2-phenyl-1,3-oxazol-5-yl)methanone
SMILESO=C(c1cnc(-c2ccccc2)o1)N1CC[C@@H](N2CCc3ccccc3C2)[C@H](O)C1
InChIInChI=1S/C24H25N3O3/c28-21-16-27(24(29)22-14-25-23(30-22)18-7-2-1-3-8-18)13-11-20(21)26-12-10-17-6-4-5-9-19(17)15-26/h1-9,14,20-21,28H,10-13,15-16H2/t20-,21-/m1/s1
InChIKeyVKRNRUUFKOXIAZ-NHCUHLMSSA-N
MW403.48 g/mol
LogP2.98
Rot. Bonds3

About [(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-(2-phenyl-1,3-oxazol-5-yl)methanone

[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-(2-phenyl-1,3-oxazol-5-yl)methanone (PubChem CID 176799617) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is [(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-(2-phenyl-1,3-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-(2-phenyl-1,3-oxazol-5-yl)methanone
PubChem CID176799617
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-(2-phenyl-1,3-oxazol-5-yl)methanone
SMILESO=C(c1cnc(-c2ccccc2)o1)N1CC[C@@H](N2CCc3ccccc3C2)[C@H](O)C1
InChIInChI=1S/C24H25N3O3/c28-21-16-27(24(29)22-14-25-23(30-22)18-7-2-1-3-8-18)13-11-20(21)26-12-10-17-6-4-5-9-19(17)15-26/h1-9,14,20-21,28H,10-13,15-16H2/t20-,21-/m1/s1
InChIKeyVKRNRUUFKOXIAZ-NHCUHLMSSA-N
XLogP2.98
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-(2-phenyl-1,3-oxazol-5-yl)methanone?
The IUPAC name of [(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-(2-phenyl-1,3-oxazol-5-yl)methanone (CID 176799617) is [(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-(2-phenyl-1,3-oxazol-5-yl)methanone.
What is the SMILES notation for [(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-(2-phenyl-1,3-oxazol-5-yl)methanone?
The canonical SMILES for [(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-(2-phenyl-1,3-oxazol-5-yl)methanone is O=C(c1cnc(-c2ccccc2)o1)N1CC[C@@H](N2CCc3ccccc3C2)[C@H](O)C1.
What is the InChIKey of [(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-(2-phenyl-1,3-oxazol-5-yl)methanone?
The InChIKey is VKRNRUUFKOXIAZ-NHCUHLMSSA-N. The full InChI is InChI=1S/C24H25N3O3/c28-21-16-27(24(29)22-14-25-23(30-22)18-7-2-1-3-8-18)13-11-20(21)26-12-10-17-6-4-5-9-19(17)15-26/h1-9,14,20-21,28H,10-13,15-16H2/t20-,21-/m1/s1.
What are the key properties of [(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-(2-phenyl-1,3-oxazol-5-yl)methanone?
[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-(2-phenyl-1,3-oxazol-5-yl)methanone has a molecular weight of 403.48 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-(2-phenyl-1,3-oxazol-5-yl)methanone is sourced from PubChem (CID 176799617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).