2-[2-(3-cyclohexyl-5-methyl-1,2-oxazole-4-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]acetamide

C22H33N3O3 — CID 166433967

IUPAC2-[2-(3-cyclohexyl-5-methyl-1,2-oxazole-4-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]acetamide
SMILESCc1onc(C2CCCCC2)c1C(=O)N1CCC2CC(CC(N)=O)CCC2C1
InChIInChI=1S/C22H33N3O3/c1-14-20(21(24-28-14)16-5-3-2-4-6-16)22(27)25-10-9-17-11-15(12-19(23)26)7-8-18(17)13-25/h15-18H,2-13H2,1H3,(H2,23,26)
InChIKeyYAWPMSSRPWLEQK-UHFFFAOYSA-N
MW387.52 g/mol
LogP3.78
Rot. Bonds4

About 2-[2-(3-cyclohexyl-5-methyl-1,2-oxazole-4-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]acetamide

2-[2-(3-cyclohexyl-5-methyl-1,2-oxazole-4-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]acetamide (PubChem CID 166433967) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is 2-[2-(3-cyclohexyl-5-methyl-1,2-oxazole-4-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]acetamide.

Molecular Properties

Compound Name2-[2-(3-cyclohexyl-5-methyl-1,2-oxazole-4-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]acetamide
PubChem CID166433967
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Name2-[2-(3-cyclohexyl-5-methyl-1,2-oxazole-4-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]acetamide
SMILESCc1onc(C2CCCCC2)c1C(=O)N1CCC2CC(CC(N)=O)CCC2C1
InChIInChI=1S/C22H33N3O3/c1-14-20(21(24-28-14)16-5-3-2-4-6-16)22(27)25-10-9-17-11-15(12-19(23)26)7-8-18(17)13-25/h15-18H,2-13H2,1H3,(H2,23,26)
InChIKeyYAWPMSSRPWLEQK-UHFFFAOYSA-N
XLogP3.78
TPSA89.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-(3-cyclohexyl-5-methyl-1,2-oxazole-4-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]acetamide with MolForge

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Related Compounds

[(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
[(3S)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 92633386
N-(3-carbamoyl-4-cyclohexylthiophen-2-yl)-3-cyclopropyl-5-methyl-1,2-oxazole-4-carboxamide
CID 154864633
(3,5-dimethyl-1,2-oxazol-4-yl)-(3-phenylazepan-1-yl)methanone
CID 90608578
(3,5-dimethyl-1,2-oxazol-4-yl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 62372490
(3,5-dimethyl-1,2-oxazol-4-yl)-[3-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]methanone
CID 110104637
[(3R)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 124967024
(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115775260
(3,5-dimethyl-1,2-oxazol-4-yl)-[(3S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 95734524
1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-(2-piperidin-1-ylethyl)pyrrolidine-3-carboxamide
CID 110246518
(3,5-dimethyl-1,2-oxazol-4-yl)-(3-pyrazin-2-ylpiperidin-1-yl)methanone
CID 110270945
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 8847500

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-cyclohexyl-5-methyl-1,2-oxazole-4-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]acetamide?
The IUPAC name of 2-[2-(3-cyclohexyl-5-methyl-1,2-oxazole-4-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]acetamide (CID 166433967) is 2-[2-(3-cyclohexyl-5-methyl-1,2-oxazole-4-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]acetamide.
What is the SMILES notation for 2-[2-(3-cyclohexyl-5-methyl-1,2-oxazole-4-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]acetamide?
The canonical SMILES for 2-[2-(3-cyclohexyl-5-methyl-1,2-oxazole-4-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]acetamide is Cc1onc(C2CCCCC2)c1C(=O)N1CCC2CC(CC(N)=O)CCC2C1.
What is the InChIKey of 2-[2-(3-cyclohexyl-5-methyl-1,2-oxazole-4-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]acetamide?
The InChIKey is YAWPMSSRPWLEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-14-20(21(24-28-14)16-5-3-2-4-6-16)22(27)25-10-9-17-11-15(12-19(23)26)7-8-18(17)13-25/h15-18H,2-13H2,1H3,(H2,23,26).
What are the key properties of 2-[2-(3-cyclohexyl-5-methyl-1,2-oxazole-4-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]acetamide?
2-[2-(3-cyclohexyl-5-methyl-1,2-oxazole-4-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]acetamide has a molecular weight of 387.52 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-cyclohexyl-5-methyl-1,2-oxazole-4-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]acetamide is sourced from PubChem (CID 166433967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).