2-[(3S,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C24H33N3O2 — CID 163182642

IUPAC2-[(3S,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCC(C)(C)c1cc(C[C@@H]2CNCC[C@H]2CC(=O)N2CCc3ccccc3C2)no1
InChIInChI=1S/C24H33N3O2/c1-24(2,3)22-14-21(26-29-22)12-20-15-25-10-8-18(20)13-23(28)27-11-9-17-6-4-5-7-19(17)16-27/h4-7,14,18,20,25H,8-13,15-16H2,1-3H3/t18-,20+/m0/s1
InChIKeyZSRWPPXSVCUDBA-AZUAARDMSA-N
MW395.55 g/mol
LogP3.72
Rot. Bonds4

About 2-[(3S,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-[(3S,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 163182642) has the molecular formula C24H33N3O2 and a molecular weight of 395.55 g/mol. Its IUPAC name is 2-[(3S,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[(3S,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID163182642
Molecular FormulaC24H33N3O2
Molecular Weight395.55 g/mol
Exact Mass395.26
IUPAC Name2-[(3S,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCC(C)(C)c1cc(C[C@@H]2CNCC[C@H]2CC(=O)N2CCc3ccccc3C2)no1
InChIInChI=1S/C24H33N3O2/c1-24(2,3)22-14-21(26-29-22)12-20-15-25-10-8-18(20)13-23(28)27-11-9-17-6-4-5-7-19(17)16-27/h4-7,14,18,20,25H,8-13,15-16H2,1-3H3/t18-,20+/m0/s1
InChIKeyZSRWPPXSVCUDBA-AZUAARDMSA-N
XLogP3.72
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3S,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone with MolForge

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Related Compounds

2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 74419204
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone
CID 74734759
2-[(3R,4S)-3-[[5-(cyclohexylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 26743258
1-(4-benzylpiperazin-1-yl)-2-[3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone
CID 74506307
1-(4-methylpiperazin-1-yl)-2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone
CID 26743108
2-[(3S,4S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-(4-benzylpiperidin-1-yl)ethanone
CID 163134296
2-[3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 74734822
2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 26743116
2-[(3R,4S)-3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 25314198
2-piperidin-3-yl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
CID 63153568
3-[[4-[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl]piperidin-3-yl]methyl]-1,2-oxazole-5-carboxylic acid
CID 74505751
1-(4-benzylpiperazin-1-yl)-2-[(3R,4R)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone
CID 163096776

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-[(3S,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 163182642) is 2-[(3S,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-[(3S,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-[(3S,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is CC(C)(C)c1cc(C[C@@H]2CNCC[C@H]2CC(=O)N2CCc3ccccc3C2)no1.
What is the InChIKey of 2-[(3S,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is ZSRWPPXSVCUDBA-AZUAARDMSA-N. The full InChI is InChI=1S/C24H33N3O2/c1-24(2,3)22-14-21(26-29-22)12-20-15-25-10-8-18(20)13-23(28)27-11-9-17-6-4-5-7-19(17)16-27/h4-7,14,18,20,25H,8-13,15-16H2,1-3H3/t18-,20+/m0/s1.
What are the key properties of 2-[(3S,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-[(3S,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 395.55 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 163182642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).