(E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-en-1-one

C22H30N2O4S — CID 9296351

IUPAC(E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CC[C@H]2CCCC[C@@H]2C1
InChIInChI=1S/C22H30N2O4S/c25-22(23-12-11-19-3-1-2-4-20(19)17-23)10-7-18-5-8-21(9-6-18)29(26,27)24-13-15-28-16-14-24/h5-10,19-20H,1-4,11-17H2/b10-7+/t19-,20-/m1/s1
InChIKeyJQWTZTIWAVIJOE-DSJULSIBSA-N
MW418.56 g/mol
LogP2.76
Rot. Bonds4

About (E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-en-1-one

(E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-en-1-one (PubChem CID 9296351) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is (E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-en-1-one
PubChem CID9296351
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC Name(E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CC[C@H]2CCCC[C@@H]2C1
InChIInChI=1S/C22H30N2O4S/c25-22(23-12-11-19-3-1-2-4-20(19)17-23)10-7-18-5-8-21(9-6-18)29(26,27)24-13-15-28-16-14-24/h5-10,19-20H,1-4,11-17H2/b10-7+/t19-,20-/m1/s1
InChIKeyJQWTZTIWAVIJOE-DSJULSIBSA-N
XLogP2.76
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-en-1-one with MolForge

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Related Compounds

[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 8803149
(E)-3-(4-morpholin-4-ylsulfonylphenyl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 56579545
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)methanone
CID 9489943
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone
CID 9295928
(2-oxocyclohexyl) 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 5122490
(E)-1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 9296193
N-cyclopentyl-N-[(2,6-difluorophenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 72687398
(Z)-3-(4-hydroxyphenyl)-1-(4-morpholin-4-ylsulfonylphenyl)prop-2-en-1-one
CID 93045973
(E)-1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 9295888
(E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 9295899
(E)-N-(cyclopropylcarbamothioyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2421551
(E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 2336227

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-en-1-one (CID 9296351) is (E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CC[C@H]2CCCC[C@@H]2C1.
What is the InChIKey of (E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-en-1-one?
The InChIKey is JQWTZTIWAVIJOE-DSJULSIBSA-N. The full InChI is InChI=1S/C22H30N2O4S/c25-22(23-12-11-19-3-1-2-4-20(19)17-23)10-7-18-5-8-21(9-6-18)29(26,27)24-13-15-28-16-14-24/h5-10,19-20H,1-4,11-17H2/b10-7+/t19-,20-/m1/s1.
What are the key properties of (E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-en-1-one?
(E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-en-1-one has a molecular weight of 418.56 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-en-1-one is sourced from PubChem (CID 9296351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).