[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(2-methylpropyl)pyrazol-1-yl]phenyl]methanone

C26H33N5O2 — CID 92771259

IUPAC[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(2-methylpropyl)pyrazol-1-yl]phenyl]methanone
SMILESCc1nnc(-c2cc(CC(C)C)n(-c3cccc(C(=O)N4CCC[C@@H]5CCCC[C@H]54)c3)n2)o1
InChIInChI=1S/C26H33N5O2/c1-17(2)14-22-16-23(25-28-27-18(3)33-25)29-31(22)21-11-6-9-20(15-21)26(32)30-13-7-10-19-8-4-5-12-24(19)30/h6,9,11,15-17,19,24H,4-5,7-8,10,12-14H2,1-3H3/t19-,24+/m0/s1
InChIKeyNQOUECJARBGBCE-YADARESESA-N
MW447.58 g/mol
LogP5.22
Rot. Bonds5

About [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(2-methylpropyl)pyrazol-1-yl]phenyl]methanone

[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(2-methylpropyl)pyrazol-1-yl]phenyl]methanone (PubChem CID 92771259) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(2-methylpropyl)pyrazol-1-yl]phenyl]methanone.

Molecular Properties

Compound Name[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(2-methylpropyl)pyrazol-1-yl]phenyl]methanone
PubChem CID92771259
Molecular FormulaC26H33N5O2
Molecular Weight447.58 g/mol
Exact Mass447.26
IUPAC Name[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(2-methylpropyl)pyrazol-1-yl]phenyl]methanone
SMILESCc1nnc(-c2cc(CC(C)C)n(-c3cccc(C(=O)N4CCC[C@@H]5CCCC[C@H]54)c3)n2)o1
InChIInChI=1S/C26H33N5O2/c1-17(2)14-22-16-23(25-28-27-18(3)33-25)29-31(22)21-11-6-9-20(15-21)26(32)30-13-7-10-19-8-4-5-12-24(19)30/h6,9,11,15-17,19,24H,4-5,7-8,10,12-14H2,1-3H3/t19-,24+/m0/s1
InChIKeyNQOUECJARBGBCE-YADARESESA-N
XLogP5.22
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(2-methylpropyl)pyrazol-1-yl]phenyl]methanone with MolForge

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Related Compounds

[3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(2-methylpropyl)pyrazol-1-yl]phenyl]-[(2R)-2-methylpiperidin-1-yl]methanone
CID 92769010
[3-[5-cyclopropyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-(2-ethylpiperidin-1-yl)methanone
CID 42691473
N-(3,3-dimethylbutan-2-yl)-3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(2-methylpropyl)pyrazol-1-yl]benzamide
CID 46086524
3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(2-methylpropyl)pyrazol-1-yl]-N-(4-phenylbutyl)benzamide
CID 46086567
N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[5-(3-methylbutyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]benzamide
CID 92770721
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)benzonitrile
CID 17498248
(2-cyclopentylpyrrolidin-1-yl)-(4-hydroxy-3-methylphenyl)methanone
CID 103951831
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methanone
CID 51473315
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[3-(chloromethyl)phenyl]methanone
CID 43628135
[2-(1-aminoethyl)piperidin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone;hydrochloride
CID 119435840
[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-propan-2-ylpyrazol-1-yl]phenyl]-(3-methylpiperidin-1-yl)methanone
CID 46086282
3-[5-tert-butyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]-N-(4-methylcyclohexyl)benzamide
CID 46086446

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(2-methylpropyl)pyrazol-1-yl]phenyl]methanone?
The IUPAC name of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(2-methylpropyl)pyrazol-1-yl]phenyl]methanone (CID 92771259) is [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(2-methylpropyl)pyrazol-1-yl]phenyl]methanone.
What is the SMILES notation for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(2-methylpropyl)pyrazol-1-yl]phenyl]methanone?
The canonical SMILES for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(2-methylpropyl)pyrazol-1-yl]phenyl]methanone is Cc1nnc(-c2cc(CC(C)C)n(-c3cccc(C(=O)N4CCC[C@@H]5CCCC[C@H]54)c3)n2)o1.
What is the InChIKey of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(2-methylpropyl)pyrazol-1-yl]phenyl]methanone?
The InChIKey is NQOUECJARBGBCE-YADARESESA-N. The full InChI is InChI=1S/C26H33N5O2/c1-17(2)14-22-16-23(25-28-27-18(3)33-25)29-31(22)21-11-6-9-20(15-21)26(32)30-13-7-10-19-8-4-5-12-24(19)30/h6,9,11,15-17,19,24H,4-5,7-8,10,12-14H2,1-3H3/t19-,24+/m0/s1.
What are the key properties of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(2-methylpropyl)pyrazol-1-yl]phenyl]methanone?
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(2-methylpropyl)pyrazol-1-yl]phenyl]methanone has a molecular weight of 447.58 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(2-methylpropyl)pyrazol-1-yl]phenyl]methanone is sourced from PubChem (CID 92771259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).