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

C23H23N3O3 — CID 133125471

IUPAC[(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
SMILESO=C(c1cc(-c2ccccc2)on1)N1C[C@@H](O)[C@H](N2CCc3ccccc3C2)C1
InChIInChI=1S/C23H23N3O3/c27-21-15-26(14-20(21)25-11-10-16-6-4-5-9-18(16)13-25)23(28)19-12-22(29-24-19)17-7-2-1-3-8-17/h1-9,12,20-21,27H,10-11,13-15H2/t20-,21-/m1/s1
InChIKeyVLDVDPKLQOESOH-NHCUHLMSSA-N
MW389.46 g/mol
LogP2.59
Rot. Bonds3

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

[(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone (PubChem CID 133125471) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is [(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
PubChem CID133125471
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name[(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
SMILESO=C(c1cc(-c2ccccc2)on1)N1C[C@@H](O)[C@H](N2CCc3ccccc3C2)C1
InChIInChI=1S/C23H23N3O3/c27-21-15-26(14-20(21)25-11-10-16-6-4-5-9-18(16)13-25)23(28)19-12-22(29-24-19)17-7-2-1-3-8-17/h1-9,12,20-21,27H,10-11,13-15H2/t20-,21-/m1/s1
InChIKeyVLDVDPKLQOESOH-NHCUHLMSSA-N
XLogP2.59
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone?
The IUPAC name of [(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone (CID 133125471) is [(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for [(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone?
The canonical SMILES for [(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone is O=C(c1cc(-c2ccccc2)on1)N1C[C@@H](O)[C@H](N2CCc3ccccc3C2)C1.
What is the InChIKey of [(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone?
The InChIKey is VLDVDPKLQOESOH-NHCUHLMSSA-N. The full InChI is InChI=1S/C23H23N3O3/c27-21-15-26(14-20(21)25-11-10-16-6-4-5-9-18(16)13-25)23(28)19-12-22(29-24-19)17-7-2-1-3-8-17/h1-9,12,20-21,27H,10-11,13-15H2/t20-,21-/m1/s1.
What are the key properties of [(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone?
[(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone has a molecular weight of 389.46 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 133125471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).