1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone

C21H30N2O5S — CID 9333015

IUPAC1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone
SMILESO=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C21H30N2O5S/c24-21(23-11-3-5-17-4-1-2-6-20(17)23)16-28-18-7-9-19(10-8-18)29(25,26)22-12-14-27-15-13-22/h7-10,17,20H,1-6,11-16H2/t17-,20-/m1/s1
InChIKeyQEILFDPQJRHLPJ-YLJYHZDGSA-N
MW422.55 g/mol
LogP2.27
Rot. Bonds5

About 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone

1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone (PubChem CID 9333015) has the molecular formula C21H30N2O5S and a molecular weight of 422.55 g/mol. Its IUPAC name is 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone.

Molecular Properties

Compound Name1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone
PubChem CID9333015
Molecular FormulaC21H30N2O5S
Molecular Weight422.55 g/mol
Exact Mass422.19
IUPAC Name1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone
SMILESO=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C21H30N2O5S/c24-21(23-11-3-5-17-4-1-2-6-20(17)23)16-28-18-7-9-19(10-8-18)29(25,26)22-12-14-27-15-13-22/h7-10,17,20H,1-6,11-16H2/t17-,20-/m1/s1
InChIKeyQEILFDPQJRHLPJ-YLJYHZDGSA-N
XLogP2.27
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone with MolForge

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Related Compounds

[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 8802986
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-aminophenoxy)ethanone
CID 61028305
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-iodophenoxy)ethanone
CID 55339057
4-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]benzamide
CID 8566227
1-(2-cyclopropylpyrrolidin-1-yl)-2-phenoxyethanone
CID 110871787
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone
CID 27125800
1-(4-ethylpiperazin-4-ium-1-yl)-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone
CID 7741281
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-methyl-5-morpholin-4-ylsulfonylphenyl)methanone
CID 8802995
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-methyl-5-morpholin-4-ylsulfonylphenyl)methanone
CID 8803000
2-(4-morpholin-4-ylsulfonylphenoxy)ethyl cyclobutanecarboxylate
CID 55449133
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone
CID 51726338
N-(2-hydroxyethyl)-2-(4-morpholin-4-ylsulfonylphenoxy)acetamide
CID 6491401

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone?
The IUPAC name of 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone (CID 9333015) is 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone.
What is the SMILES notation for 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone?
The canonical SMILES for 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone is O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone?
The InChIKey is QEILFDPQJRHLPJ-YLJYHZDGSA-N. The full InChI is InChI=1S/C21H30N2O5S/c24-21(23-11-3-5-17-4-1-2-6-20(17)23)16-28-18-7-9-19(10-8-18)29(25,26)22-12-14-27-15-13-22/h7-10,17,20H,1-6,11-16H2/t17-,20-/m1/s1.
What are the key properties of 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone?
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone has a molecular weight of 422.55 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone is sourced from PubChem (CID 9333015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).