[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone

C16H24N2O3 — CID 124860723

IUPAC[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
SMILESCC(C)c1cc(C(=O)N2CC[C@@]3(O)CCCC[C@@H]3C2)no1
InChIInChI=1S/C16H24N2O3/c1-11(2)14-9-13(17-21-14)15(19)18-8-7-16(20)6-4-3-5-12(16)10-18/h9,11-12,20H,3-8,10H2,1-2H3/t12-,16+/m1/s1
InChIKeyDJACPUOCVVDSPO-WBMJQRKESA-N
MW292.38 g/mol
LogP2.57
Rot. Bonds2

About [(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone

[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone (PubChem CID 124860723) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is [(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
PubChem CID124860723
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
SMILESCC(C)c1cc(C(=O)N2CC[C@@]3(O)CCCC[C@@H]3C2)no1
InChIInChI=1S/C16H24N2O3/c1-11(2)14-9-13(17-21-14)15(19)18-8-7-16(20)6-4-3-5-12(16)10-18/h9,11-12,20H,3-8,10H2,1-2H3/t12-,16+/m1/s1
InChIKeyDJACPUOCVVDSPO-WBMJQRKESA-N
XLogP2.57
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone with MolForge

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Related Compounds

(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-methylpyrazin-2-yl)methanone
CID 81095354
3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)-1H-pyridazin-6-one
CID 81097855
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-chloro-2-pyridinyl)methanone
CID 81104059
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-methylpyrazol-3-yl)methanone
CID 81098298
1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-(oxan-4-yl)propan-1-one
CID 109479363
(4-propan-2-ylazepan-1-yl)-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
CID 119043032
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-chloro-2-pyridinyl)methanone
CID 81098091
[3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
CID 118780101
[(4aR,8aR)-4a-hydroxy-7-(pyrrolidine-1-carbonyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 72882532
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-bromo-2-pyridinyl)methanone
CID 81097012
(3-phenylpyrrolidin-1-yl)-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
CID 146230169
[3-(difluoromethyl)-3-hydroxypyrrolidin-1-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
CID 154775772

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone?
The IUPAC name of [(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone (CID 124860723) is [(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for [(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone?
The canonical SMILES for [(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone is CC(C)c1cc(C(=O)N2CC[C@@]3(O)CCCC[C@@H]3C2)no1.
What is the InChIKey of [(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone?
The InChIKey is DJACPUOCVVDSPO-WBMJQRKESA-N. The full InChI is InChI=1S/C16H24N2O3/c1-11(2)14-9-13(17-21-14)15(19)18-8-7-16(20)6-4-3-5-12(16)10-18/h9,11-12,20H,3-8,10H2,1-2H3/t12-,16+/m1/s1.
What are the key properties of [(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone?
[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone has a molecular weight of 292.38 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 124860723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).