3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-1,2-oxazole

C18H23N3O — CID 45233883

IUPAC3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-1,2-oxazole
SMILESc1ccc2c(c1)CCN(C1CCCN(Cc3ccon3)C1)C2
InChIInChI=1S/C18H23N3O/c1-2-5-16-12-21(10-7-15(16)4-1)18-6-3-9-20(14-18)13-17-8-11-22-19-17/h1-2,4-5,8,11,18H,3,6-7,9-10,12-14H2
InChIKeyXPSTUMLQOFCWHM-UHFFFAOYSA-N
MW297.40 g/mol
LogP2.70
Rot. Bonds3

About 3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-1,2-oxazole

3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-1,2-oxazole (PubChem CID 45233883) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is 3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-1,2-oxazole
PubChem CID45233883
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-1,2-oxazole
SMILESc1ccc2c(c1)CCN(C1CCCN(Cc3ccon3)C1)C2
InChIInChI=1S/C18H23N3O/c1-2-5-16-12-21(10-7-15(16)4-1)18-6-3-9-20(14-18)13-17-8-11-22-19-17/h1-2,4-5,8,11,18H,3,6-7,9-10,12-14H2
InChIKeyXPSTUMLQOFCWHM-UHFFFAOYSA-N
XLogP2.70
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-1,2-oxazole?
The IUPAC name of 3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-1,2-oxazole (CID 45233883) is 3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-1,2-oxazole.
What is the SMILES notation for 3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-1,2-oxazole?
The canonical SMILES for 3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-1,2-oxazole is c1ccc2c(c1)CCN(C1CCCN(Cc3ccon3)C1)C2.
What is the InChIKey of 3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-1,2-oxazole?
The InChIKey is XPSTUMLQOFCWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O/c1-2-5-16-12-21(10-7-15(16)4-1)18-6-3-9-20(14-18)13-17-8-11-22-19-17/h1-2,4-5,8,11,18H,3,6-7,9-10,12-14H2.
What are the key properties of 3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-1,2-oxazole?
3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-1,2-oxazole has a molecular weight of 297.40 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 45233883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).