[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate

C22H27N3O4 — CID 8644222

IUPAC[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
SMILESCOc1cn(-c2ccccc2)nc1C(=O)OCC(=O)N1CCC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C22H27N3O4/c1-28-19-14-25(17-10-3-2-4-11-17)23-21(19)22(27)29-15-20(26)24-13-7-9-16-8-5-6-12-18(16)24/h2-4,10-11,14,16,18H,5-9,12-13,15H2,1H3/t16-,18+/m0/s1
InChIKeyZVONGLGZEWXMCL-FUHWJXTLSA-N
MW397.48 g/mol
LogP3.22
Rot. Bonds5

About [2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate

[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate (PubChem CID 8644222) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is [2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Name[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
PubChem CID8644222
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
SMILESCOc1cn(-c2ccccc2)nc1C(=O)OCC(=O)N1CCC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C22H27N3O4/c1-28-19-14-25(17-10-3-2-4-11-17)23-21(19)22(27)29-15-20(26)24-13-7-9-16-8-5-6-12-18(16)24/h2-4,10-11,14,16,18H,5-9,12-13,15H2,1H3/t16-,18+/m0/s1
InChIKeyZVONGLGZEWXMCL-FUHWJXTLSA-N
XLogP3.22
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7991964
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7523412
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 9200430
[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
phenacyl 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7992049
[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 9197855
[(1R,2S)-2-methylcyclopropyl]methyl 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 95040685
[(1S,2S)-2-methylcyclopropyl]methyl 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 95222959
(2-methylcyclopropyl)methyl 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 71885554
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 9203426
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone
CID 56807375

Frequently Asked Questions

What is the IUPAC name of [2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate?
The IUPAC name of [2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate (CID 8644222) is [2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for [2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for [2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate is COc1cn(-c2ccccc2)nc1C(=O)OCC(=O)N1CCC[C@@H]2CCCC[C@H]21.
What is the InChIKey of [2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate?
The InChIKey is ZVONGLGZEWXMCL-FUHWJXTLSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-28-19-14-25(17-10-3-2-4-11-17)23-21(19)22(27)29-15-20(26)24-13-7-9-16-8-5-6-12-18(16)24/h2-4,10-11,14,16,18H,5-9,12-13,15H2,1H3/t16-,18+/m0/s1.
What are the key properties of [2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate?
[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate has a molecular weight of 397.48 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 8644222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).