[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-oxazol-4-yl]-[2-(2-hydroxyethyl)piperidin-1-yl]methanone

C21H27N3O3 — CID 56707163

IUPAC[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-oxazol-4-yl]-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
SMILESO=C(c1coc(CN2CCc3ccccc3C2)n1)N1CCCCC1CCO
InChIInChI=1S/C21H27N3O3/c25-12-9-18-7-3-4-10-24(18)21(26)19-15-27-20(22-19)14-23-11-8-16-5-1-2-6-17(16)13-23/h1-2,5-6,15,18,25H,3-4,7-14H2
InChIKeyUWBMXAXTKAGCAS-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.61
Rot. Bonds5

About [2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-oxazol-4-yl]-[2-(2-hydroxyethyl)piperidin-1-yl]methanone

[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-oxazol-4-yl]-[2-(2-hydroxyethyl)piperidin-1-yl]methanone (PubChem CID 56707163) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is [2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-oxazol-4-yl]-[2-(2-hydroxyethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-oxazol-4-yl]-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
PubChem CID56707163
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-oxazol-4-yl]-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
SMILESO=C(c1coc(CN2CCc3ccccc3C2)n1)N1CCCCC1CCO
InChIInChI=1S/C21H27N3O3/c25-12-9-18-7-3-4-10-24(18)21(26)19-15-27-20(22-19)14-23-11-8-16-5-1-2-6-17(16)13-23/h1-2,5-6,15,18,25H,3-4,7-14H2
InChIKeyUWBMXAXTKAGCAS-UHFFFAOYSA-N
XLogP2.61
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-oxazol-4-yl]-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 95204810
[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-oxazol-4-yl]-(1,2-oxazolidin-2-yl)methanone
CID 26394249
[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-oxazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
CID 45218773
[2-(2-hydroxyethyl)piperidin-1-yl]-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazol-4-yl]methanone
CID 45239467
(2-ethylpiperidin-1-yl)-[2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]methanone
CID 45167683
methyl 2-[(2S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-oxazole-4-carbonyl]-3-oxopiperazin-2-yl]acetate
CID 92641138
(6-fluoro-2-pyridinyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 113323326
[2-(2-hydroxyethyl)piperidin-1-yl]-(6-morpholin-4-yl-2-pyridinyl)methanone
CID 84574009
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1,3-oxazole-4-carboxamide
CID 26408229
[2-[(4-benzylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methanone
CID 56722454
[2-(2-hydroxyethyl)piperidin-1-yl]-(1-phenyltriazol-4-yl)methanone
CID 110888051
(2-methylpiperidin-1-yl)-[2-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone
CID 42856349

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-oxazol-4-yl]-[2-(2-hydroxyethyl)piperidin-1-yl]methanone?
The IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-oxazol-4-yl]-[2-(2-hydroxyethyl)piperidin-1-yl]methanone (CID 56707163) is [2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-oxazol-4-yl]-[2-(2-hydroxyethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-oxazol-4-yl]-[2-(2-hydroxyethyl)piperidin-1-yl]methanone?
The canonical SMILES for [2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-oxazol-4-yl]-[2-(2-hydroxyethyl)piperidin-1-yl]methanone is O=C(c1coc(CN2CCc3ccccc3C2)n1)N1CCCCC1CCO.
What is the InChIKey of [2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-oxazol-4-yl]-[2-(2-hydroxyethyl)piperidin-1-yl]methanone?
The InChIKey is UWBMXAXTKAGCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c25-12-9-18-7-3-4-10-24(18)21(26)19-15-27-20(22-19)14-23-11-8-16-5-1-2-6-17(16)13-23/h1-2,5-6,15,18,25H,3-4,7-14H2.
What are the key properties of [2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-oxazol-4-yl]-[2-(2-hydroxyethyl)piperidin-1-yl]methanone?
[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-oxazol-4-yl]-[2-(2-hydroxyethyl)piperidin-1-yl]methanone has a molecular weight of 369.47 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-oxazol-4-yl]-[2-(2-hydroxyethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 56707163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).