(4R,4aR,8aS)-1-[[3-(2-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol

C23H25ClN4O2 — CID 124764224

IUPAC(4R,4aR,8aS)-1-[[3-(2-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
SMILESO[C@]1(c2ccccc2)CCN(Cc2nc(-c3cccnc3Cl)no2)[C@H]2CCCC[C@H]21
InChIInChI=1S/C23H25ClN4O2/c24-21-17(9-6-13-25-21)22-26-20(30-27-22)15-28-14-12-23(29,16-7-2-1-3-8-16)18-10-4-5-11-19(18)28/h1-3,6-9,13,18-19,29H,4-5,10-12,14-15H2/t18-,19+,23+/m1/s1
InChIKeyUPSVTWZBYSGRDW-MSYCTHLASA-N
MW424.93 g/mol
LogP4.44
Rot. Bonds4

About (4R,4aR,8aS)-1-[[3-(2-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol

(4R,4aR,8aS)-1-[[3-(2-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol (PubChem CID 124764224) has the molecular formula C23H25ClN4O2 and a molecular weight of 424.93 g/mol. Its IUPAC name is (4R,4aR,8aS)-1-[[3-(2-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol.

Molecular Properties

Compound Name(4R,4aR,8aS)-1-[[3-(2-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
PubChem CID124764224
Molecular FormulaC23H25ClN4O2
Molecular Weight424.93 g/mol
Exact Mass424.17
IUPAC Name(4R,4aR,8aS)-1-[[3-(2-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
SMILESO[C@]1(c2ccccc2)CCN(Cc2nc(-c3cccnc3Cl)no2)[C@H]2CCCC[C@H]21
InChIInChI=1S/C23H25ClN4O2/c24-21-17(9-6-13-25-21)22-26-20(30-27-22)15-28-14-12-23(29,16-7-2-1-3-8-16)18-10-4-5-11-19(18)28/h1-3,6-9,13,18-19,29H,4-5,10-12,14-15H2/t18-,19+,23+/m1/s1
InChIKeyUPSVTWZBYSGRDW-MSYCTHLASA-N
XLogP4.44
TPSA75.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (4R,4aR,8aS)-1-[[3-(2-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol with MolForge

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Related Compounds

(4R,4aS,8aS)-1-[[3-(2-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-ol
CID 51689893
3-(2-chloro-3-pyridinyl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 51593014
1-benzyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
CID 563820
1-[[3-(2-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-fluorophenyl)azepan-4-ol
CID 43818835
(4S,4aS,8aS)-4-phenyl-1-(thiophen-2-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
CID 70779192
1-[[3-(2-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-fluorophenyl)azepan-4-ol;hydrochloride
CID 171669079
methyl 2-[[(4R,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]methyl]-1,3-oxazole-4-carboxylate
CID 133115418
(4S,4aS,8aS)-1-[(3-hydroxyphenyl)methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
CID 70759099
(4R,4aR,8aR)-1-[(4-methylthiadiazol-5-yl)methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
CID 133120621
4-[[1-[[3-(2-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]methyl]morpholine;hydrochloride
CID 171669080
1-[2-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-oxoethyl]pyrimidin-2-one
CID 56911764
3-(2-cyclohexyloxy-3-pyridinyl)-5-[(4-ethylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
CID 92591772

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,8aS)-1-[[3-(2-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol?
The IUPAC name of (4R,4aR,8aS)-1-[[3-(2-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol (CID 124764224) is (4R,4aR,8aS)-1-[[3-(2-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol.
What is the SMILES notation for (4R,4aR,8aS)-1-[[3-(2-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol?
The canonical SMILES for (4R,4aR,8aS)-1-[[3-(2-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol is O[C@]1(c2ccccc2)CCN(Cc2nc(-c3cccnc3Cl)no2)[C@H]2CCCC[C@H]21.
What is the InChIKey of (4R,4aR,8aS)-1-[[3-(2-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol?
The InChIKey is UPSVTWZBYSGRDW-MSYCTHLASA-N. The full InChI is InChI=1S/C23H25ClN4O2/c24-21-17(9-6-13-25-21)22-26-20(30-27-22)15-28-14-12-23(29,16-7-2-1-3-8-16)18-10-4-5-11-19(18)28/h1-3,6-9,13,18-19,29H,4-5,10-12,14-15H2/t18-,19+,23+/m1/s1.
What are the key properties of (4R,4aR,8aS)-1-[[3-(2-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol?
(4R,4aR,8aS)-1-[[3-(2-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol has a molecular weight of 424.93 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,8aS)-1-[[3-(2-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol is sourced from PubChem (CID 124764224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).