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

C21H27N3O2 — CID 58724566

IUPAC3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(3-methoxyphenyl)-1-methylpyrazol-4-yl]methanone
SMILESCOc1cccc(-c2c(C(=O)N3CCCC4CCCCC43)cnn2C)c1
InChIInChI=1S/C21H27N3O2/c1-23-20(16-8-5-10-17(13-16)26-2)18(14-22-23)21(25)24-12-6-9-15-7-3-4-11-19(15)24/h5,8,10,13-15,19H,3-4,6-7,9,11-12H2,1-2H3
InChIKeyLLRWMZDODIGXKP-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.89
Rot. Bonds3

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

3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(3-methoxyphenyl)-1-methylpyrazol-4-yl]methanone (PubChem CID 58724566) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(3-methoxyphenyl)-1-methylpyrazol-4-yl]methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(3-methoxyphenyl)-1-methylpyrazol-4-yl]methanone
PubChem CID58724566
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(3-methoxyphenyl)-1-methylpyrazol-4-yl]methanone
SMILESCOc1cccc(-c2c(C(=O)N3CCCC4CCCCC43)cnn2C)c1
InChIInChI=1S/C21H27N3O2/c1-23-20(16-8-5-10-17(13-16)26-2)18(14-22-23)21(25)24-12-6-9-15-7-3-4-11-19(15)24/h5,8,10,13-15,19H,3-4,6-7,9,11-12H2,1-2H3
InChIKeyLLRWMZDODIGXKP-UHFFFAOYSA-N
XLogP3.89
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(3-methoxyphenyl)-1-methylpyrazol-4-yl]methanone
CID 67360999
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(3-amino-4-chlorophenyl)-1-methylpyrazol-4-yl]methanone
CID 58724533
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[1-methyl-5-(4-propan-2-ylphenyl)pyrazol-4-yl]methanone
CID 58724634
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(3-chloro-2-methylphenyl)-1-methylpyrazol-4-yl]methanone
CID 58724575
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[1-methyl-5-(2-methylsulfanylphenyl)pyrazol-4-yl]methanone
CID 58724593
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(2-amino-5-methoxyphenyl)methanone
CID 65321801
1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-chlorophenyl]-3-(3-methoxyphenyl)urea
CID 58707772
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methanone;3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methanone;ethane
CID 143507147
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-hydroxy-3-methoxyphenyl)methanone
CID 42940489
3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[1-methyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]methanone
CID 67362626
5-(3-methoxyphenyl)-1-methylpyrazol-4-ol
CID 105456123
5-(3-methoxyphenyl)-1-methylpyrazole-4-carbaldehyde
CID 83821629

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(3-methoxyphenyl)-1-methylpyrazol-4-yl]methanone?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(3-methoxyphenyl)-1-methylpyrazol-4-yl]methanone (CID 58724566) is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(3-methoxyphenyl)-1-methylpyrazol-4-yl]methanone.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(3-methoxyphenyl)-1-methylpyrazol-4-yl]methanone?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(3-methoxyphenyl)-1-methylpyrazol-4-yl]methanone is COc1cccc(-c2c(C(=O)N3CCCC4CCCCC43)cnn2C)c1.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(3-methoxyphenyl)-1-methylpyrazol-4-yl]methanone?
The InChIKey is LLRWMZDODIGXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-23-20(16-8-5-10-17(13-16)26-2)18(14-22-23)21(25)24-12-6-9-15-7-3-4-11-19(15)24/h5,8,10,13-15,19H,3-4,6-7,9,11-12H2,1-2H3.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(3-methoxyphenyl)-1-methylpyrazol-4-yl]methanone?
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(3-methoxyphenyl)-1-methylpyrazol-4-yl]methanone has a molecular weight of 353.47 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(3-methoxyphenyl)-1-methylpyrazol-4-yl]methanone is sourced from PubChem (CID 58724566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).