[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate

C22H27N3O3 — CID 8644028

IUPAC[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
SMILESCc1ccnn1-c1ccc(C(=O)OCC(=O)N2CCC[C@H]3CCCC[C@H]32)cc1
InChIInChI=1S/C22H27N3O3/c1-16-12-13-23-25(16)19-10-8-18(9-11-19)22(27)28-15-21(26)24-14-4-6-17-5-2-3-7-20(17)24/h8-13,17,20H,2-7,14-15H2,1H3/t17-,20-/m1/s1
InChIKeyHXGPHVYSGKNDKW-YLJYHZDGSA-N
MW381.48 g/mol
LogP3.52
Rot. Bonds4

About [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate

[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate (PubChem CID 8644028) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
PubChem CID8644028
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
SMILESCc1ccnn1-c1ccc(C(=O)OCC(=O)N2CCC[C@H]3CCCC[C@H]32)cc1
InChIInChI=1S/C22H27N3O3/c1-16-12-13-23-25(16)19-10-8-18(9-11-19)22(27)28-15-21(26)24-14-4-6-17-5-2-3-7-20(17)24/h8-13,17,20H,2-7,14-15H2,1H3/t17-,20-/m1/s1
InChIKeyHXGPHVYSGKNDKW-YLJYHZDGSA-N
XLogP3.52
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate with MolForge

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Related Compounds

[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8628126
[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-cyanobenzoate
CID 9201893
[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8974949
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8554135
[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 8568299
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 9200516
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 9200513
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9491169
(2-methylpiperidin-1-yl)-[4-(5-methylpyrazol-1-yl)phenyl]methanone
CID 46419890
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 8847492
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 11929431
[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-(methylamino)benzoate
CID 9289408

Frequently Asked Questions

What is the IUPAC name of [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate?
The IUPAC name of [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate (CID 8644028) is [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate.
What is the SMILES notation for [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate?
The canonical SMILES for [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate is Cc1ccnn1-c1ccc(C(=O)OCC(=O)N2CCC[C@H]3CCCC[C@H]32)cc1.
What is the InChIKey of [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate?
The InChIKey is HXGPHVYSGKNDKW-YLJYHZDGSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-16-12-13-23-25(16)19-10-8-18(9-11-19)22(27)28-15-21(26)24-14-4-6-17-5-2-3-7-20(17)24/h8-13,17,20H,2-7,14-15H2,1H3/t17-,20-/m1/s1.
What are the key properties of [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate?
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate has a molecular weight of 381.48 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate is sourced from PubChem (CID 8644028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).