(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

C17H21ClN4O2 — CID 51689893

IUPAC(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
SMILESO[C@@H]1CCN(Cc2nc(-c3cccnc3Cl)no2)[C@H]2CCCC[C@H]12
InChIInChI=1S/C17H21ClN4O2/c18-16-12(5-3-8-19-16)17-20-15(24-21-17)10-22-9-7-14(23)11-4-1-2-6-13(11)22/h3,5,8,11,13-14,23H,1-2,4,6-7,9-10H2/t11-,13-,14+/m0/s1
InChIKeyUYCRVAISBCXPHX-FPMFFAJLSA-N
MW348.83 g/mol
LogP2.91
Rot. Bonds3

About (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

(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 (PubChem CID 51689893) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID51689893
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC Name(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
SMILESO[C@@H]1CCN(Cc2nc(-c3cccnc3Cl)no2)[C@H]2CCCC[C@H]12
InChIInChI=1S/C17H21ClN4O2/c18-16-12(5-3-8-19-16)17-20-15(24-21-17)10-22-9-7-14(23)11-4-1-2-6-13(11)22/h3,5,8,11,13-14,23H,1-2,4,6-7,9-10H2/t11-,13-,14+/m0/s1
InChIKeyUYCRVAISBCXPHX-FPMFFAJLSA-N
XLogP2.91
TPSA75.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

3-(2-chloro-3-pyridinyl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 51593014
(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
4-[[1-[[3-(2-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]methyl]morpholine;hydrochloride
CID 171669080
2-[1-[(3-methyl-2-pyridinyl)methyl]piperidin-2-yl]cyclohexan-1-ol
CID 114339826
1-[[3-(2-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-fluorophenyl)azepan-4-ol
CID 43818835
1-[[3-(2-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-fluorophenyl)azepan-4-ol;hydrochloride
CID 171669079
3-(2-cyclohexyloxy-3-pyridinyl)-5-[(4-ethylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
CID 92591772
2-[1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanol
CID 146139737
[1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]methanol
CID 62371397
2-[1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]piperidin-2-yl]cyclopentan-1-ol
CID 114340144
[1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 42541544
cis-(1R,2S)-2-[(2S)-1-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methyl]piperidin-2-yl]cyclohexan-1-ol
CID 124882586

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O[C@@H]1CCN(Cc2nc(-c3cccnc3Cl)no2)[C@H]2CCCC[C@H]12.
What is the InChIKey of (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?
The InChIKey is UYCRVAISBCXPHX-FPMFFAJLSA-N. The full InChI is InChI=1S/C17H21ClN4O2/c18-16-12(5-3-8-19-16)17-20-15(24-21-17)10-22-9-7-14(23)11-4-1-2-6-13(11)22/h3,5,8,11,13-14,23H,1-2,4,6-7,9-10H2/t11-,13-,14+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 348.83 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 51689893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).