[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-methyl-1,2-oxazol-3-yl)methanone

C14H20N2O2 — CID 129366335

IUPAC[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CC[C@@H]3CCCC[C@H]3C2)no1
InChIInChI=1S/C14H20N2O2/c1-10-8-13(15-18-10)14(17)16-7-6-11-4-2-3-5-12(11)9-16/h8,11-12H,2-7,9H2,1H3/t11-,12-/m0/s1
InChIKeyAZZZYRWGWNOQJN-RYUDHWBXSA-N
MW248.33 g/mol
LogP2.64
Rot. Bonds1

About [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-methyl-1,2-oxazol-3-yl)methanone

[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-methyl-1,2-oxazol-3-yl)methanone (PubChem CID 129366335) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-methyl-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
PubChem CID129366335
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CC[C@@H]3CCCC[C@H]3C2)no1
InChIInChI=1S/C14H20N2O2/c1-10-8-13(15-18-10)14(17)16-7-6-11-4-2-3-5-12(11)9-16/h8,11-12H,2-7,9H2,1H3/t11-,12-/m0/s1
InChIKeyAZZZYRWGWNOQJN-RYUDHWBXSA-N
XLogP2.64
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-methyl-1,2-oxazol-3-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

(4-chloropiperidin-1-yl)-(5-methyl-1,2-oxazol-3-yl)methanone
CID 66155616
(3-chloro-4-methylpiperidin-1-yl)-(5-methyl-1,2-oxazol-3-yl)methanone
CID 102961313
(4-bromopiperidin-1-yl)-(5-methyl-1,2-oxazol-3-yl)methanone
CID 80662471
(4-cyclopentylpiperazin-1-yl)-(5-methyl-1,2-oxazol-3-yl)methanone
CID 121184683
(4-amino-3-ethylpiperidin-1-yl)-(5-methyl-1,2-oxazol-3-yl)methanone
CID 81457893
(4-aminopiperidin-1-yl)-(5-methyl-1,2-oxazol-3-yl)methanone;hydrochloride
CID 72716281
(3aR,7aS)-5-methyl-2-(5-methyl-1,2-oxazole-3-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 138380797
(3,5-dimethylpiperidin-1-yl)-(5-methyl-1,2-oxazol-3-yl)methanone
CID 51072597
(5-cyclopropyl-1,2-oxazol-3-yl)-[(3S)-3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]methanone
CID 124864452
methyl 1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-3-carboxylate
CID 78919150
[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 70755395
(5-methyl-1,2-oxazol-3-yl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81428158

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The IUPAC name of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-methyl-1,2-oxazol-3-yl)methanone (CID 129366335) is [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-methyl-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The canonical SMILES for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-methyl-1,2-oxazol-3-yl)methanone is Cc1cc(C(=O)N2CC[C@@H]3CCCC[C@H]3C2)no1.
What is the InChIKey of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The InChIKey is AZZZYRWGWNOQJN-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-10-8-13(15-18-10)14(17)16-7-6-11-4-2-3-5-12(11)9-16/h8,11-12H,2-7,9H2,1H3/t11-,12-/m0/s1.
What are the key properties of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-methyl-1,2-oxazol-3-yl)methanone has a molecular weight of 248.33 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-methyl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 129366335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).