1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one

C21H26ClN3O2 — CID 51942486

IUPAC1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
SMILESO=C(CCCc1nc(-c2ccc(Cl)cc2)no1)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C21H26ClN3O2/c22-17-12-10-16(11-13-17)21-23-19(27-24-21)8-3-9-20(26)25-14-4-6-15-5-1-2-7-18(15)25/h10-13,15,18H,1-9,14H2/t15-,18-/m1/s1
InChIKeyRCRJKRKADYUDIB-CRAIPNDOSA-N
MW387.91 g/mol
LogP4.89
Rot. Bonds5

About 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one

1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one (PubChem CID 51942486) has the molecular formula C21H26ClN3O2 and a molecular weight of 387.91 g/mol. Its IUPAC name is 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one.

Molecular Properties

Compound Name1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
PubChem CID51942486
Molecular FormulaC21H26ClN3O2
Molecular Weight387.91 g/mol
Exact Mass387.17
IUPAC Name1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
SMILESO=C(CCCc1nc(-c2ccc(Cl)cc2)no1)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C21H26ClN3O2/c22-17-12-10-16(11-13-17)21-23-19(27-24-21)8-3-9-20(26)25-14-4-6-15-5-1-2-7-18(15)25/h10-13,15,18H,1-9,14H2/t15-,18-/m1/s1
InChIKeyRCRJKRKADYUDIB-CRAIPNDOSA-N
XLogP4.89
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one with MolForge

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Related Compounds

1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
CID 47048599
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 119649279
1-(4-aminopiperidin-1-yl)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
CID 119373593
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]butan-1-one
CID 86958217
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 47027058
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylbutan-1-one
CID 119400800
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(methylamino)piperidin-1-yl]butan-1-one
CID 119560523
1-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]piperidine-4-carboxamide
CID 46429860
4-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]morpholine-3-carboxylic acid
CID 119216540
5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 58335940
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-cyclooctylbutanamide
CID 39896911
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(1R,6S,7S)-7-hydroxy-8,8-dimethyl-2-azabicyclo[4.2.0]octan-2-yl]butan-1-one
CID 166249045

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one?
The IUPAC name of 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one (CID 51942486) is 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one.
What is the SMILES notation for 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one?
The canonical SMILES for 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one is O=C(CCCc1nc(-c2ccc(Cl)cc2)no1)N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one?
The InChIKey is RCRJKRKADYUDIB-CRAIPNDOSA-N. The full InChI is InChI=1S/C21H26ClN3O2/c22-17-12-10-16(11-13-17)21-23-19(27-24-21)8-3-9-20(26)25-14-4-6-15-5-1-2-7-18(15)25/h10-13,15,18H,1-9,14H2/t15-,18-/m1/s1.
What are the key properties of 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one?
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one has a molecular weight of 387.91 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one is sourced from PubChem (CID 51942486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).