(4S,4aS,8aS)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol

C19H25N3O3S — CID 70748138

IUPAC(4S,4aS,8aS)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
SMILESCn1cnc(S(=O)(=O)N2CC[C@@](O)(c3ccccc3)[C@H]3CCCC[C@@H]32)c1
InChIInChI=1S/C19H25N3O3S/c1-21-13-18(20-14-21)26(24,25)22-12-11-19(23,15-7-3-2-4-8-15)16-9-5-6-10-17(16)22/h2-4,7-8,13-14,16-17,23H,5-6,9-12H2,1H3/t16-,17-,19+/m0/s1
InChIKeyNKRGOILSXUOJAB-JENIJYKNSA-N
MW375.49 g/mol
LogP2.26
Rot. Bonds3

About (4S,4aS,8aS)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol

(4S,4aS,8aS)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol (PubChem CID 70748138) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is (4S,4aS,8aS)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol.

Molecular Properties

Compound Name(4S,4aS,8aS)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
PubChem CID70748138
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC Name(4S,4aS,8aS)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
SMILESCn1cnc(S(=O)(=O)N2CC[C@@](O)(c3ccccc3)[C@H]3CCCC[C@@H]32)c1
InChIInChI=1S/C19H25N3O3S/c1-21-13-18(20-14-21)26(24,25)22-12-11-19(23,15-7-3-2-4-8-15)16-9-5-6-10-17(16)22/h2-4,7-8,13-14,16-17,23H,5-6,9-12H2,1H3/t16-,17-,19+/m0/s1
InChIKeyNKRGOILSXUOJAB-JENIJYKNSA-N
XLogP2.26
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S,4aS,8aS)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol with MolForge

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Related Compounds

1-(benzenesulfonyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
CID 625844
(4S,4aS,8aR)-1-methyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
CID 6543208
1-(1-methylimidazol-4-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
CID 71997276
[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-pyrimidin-2-ylmethanone
CID 140548949
(4aR,8aS)-1-(3-methyl-2-pyridinyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
CID 140548953
[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-methylindazol-3-yl)methanone
CID 59285779
[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 54580229
1-benzyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
CID 563820
N,N-dimethyl-2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-2-yl]ethanamine
CID 127245167
4-phenyl-1-(pyridin-2-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
CID 57445849
[(4R,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 133138540
3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-ol
CID 113343875

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,8aS)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol?
The IUPAC name of (4S,4aS,8aS)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol (CID 70748138) is (4S,4aS,8aS)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol.
What is the SMILES notation for (4S,4aS,8aS)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol?
The canonical SMILES for (4S,4aS,8aS)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol is Cn1cnc(S(=O)(=O)N2CC[C@@](O)(c3ccccc3)[C@H]3CCCC[C@@H]32)c1.
What is the InChIKey of (4S,4aS,8aS)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol?
The InChIKey is NKRGOILSXUOJAB-JENIJYKNSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-21-13-18(20-14-21)26(24,25)22-12-11-19(23,15-7-3-2-4-8-15)16-9-5-6-10-17(16)22/h2-4,7-8,13-14,16-17,23H,5-6,9-12H2,1H3/t16-,17-,19+/m0/s1.
What are the key properties of (4S,4aS,8aS)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol?
(4S,4aS,8aS)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol has a molecular weight of 375.49 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,8aS)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol is sourced from PubChem (CID 70748138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).