(2R)-2-[[(1R)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-thiomorpholin-4-ylpropan-1-one

C30H32N2O3S — CID 93336538

IUPAC(2R)-2-[[(1R)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-thiomorpholin-4-ylpropan-1-one
SMILESCc1cccc([C@@H]2c3cc(O[C@H](C)C(=O)N4CCSCC4)ccc3CCN2C(=O)c2ccccc2)c1
InChIInChI=1S/C30H32N2O3S/c1-21-7-6-10-25(19-21)28-27-20-26(35-22(2)29(33)31-15-17-36-18-16-31)12-11-23(27)13-14-32(28)30(34)24-8-4-3-5-9-24/h3-12,19-20,22,28H,13-18H2,1-2H3/t22-,28-/m1/s1
InChIKeyXSJGGSRUKVVBRW-SKCUWOTOSA-N
MW500.66 g/mol
LogP5.13
Rot. Bonds5

About (2R)-2-[[(1R)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-thiomorpholin-4-ylpropan-1-one

(2R)-2-[[(1R)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-thiomorpholin-4-ylpropan-1-one (PubChem CID 93336538) has the molecular formula C30H32N2O3S and a molecular weight of 500.66 g/mol. Its IUPAC name is (2R)-2-[[(1R)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-thiomorpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name(2R)-2-[[(1R)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-thiomorpholin-4-ylpropan-1-one
PubChem CID93336538
Molecular FormulaC30H32N2O3S
Molecular Weight500.66 g/mol
Exact Mass500.21
IUPAC Name(2R)-2-[[(1R)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-thiomorpholin-4-ylpropan-1-one
SMILESCc1cccc([C@@H]2c3cc(O[C@H](C)C(=O)N4CCSCC4)ccc3CCN2C(=O)c2ccccc2)c1
InChIInChI=1S/C30H32N2O3S/c1-21-7-6-10-25(19-21)28-27-20-26(35-22(2)29(33)31-15-17-36-18-16-31)12-11-23(27)13-14-32(28)30(34)24-8-4-3-5-9-24/h3-12,19-20,22,28H,13-18H2,1-2H3/t22-,28-/m1/s1
InChIKeyXSJGGSRUKVVBRW-SKCUWOTOSA-N
XLogP5.13
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.66
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[(1R)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-thiomorpholin-4-ylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[[(1S)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-[4-(2-methoxyethyl)piperazin-1-yl]propan-1-one
CID 98300359
(2S)-2-[[(1S)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethylpropanamide
CID 92994448
2-[[2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylpropanamide
CID 46064895
(2S)-2-[[(1S)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylpropanamide
CID 92994464
(2S)-2-[[(1S)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylbutyl)propanamide
CID 93336889
(2S)-2-[[(1S)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-pyrrolidin-1-ylpropan-1-one
CID 93336289
(2S)-2-[[(1S)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(3-fluorophenyl)methyl]propanamide
CID 93336533
2-[[2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methylpropyl)acetamide
CID 46064878
2-methyl-1-[(1S)-7-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]oxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 93335968
(2S)-2-[[(1R)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-[4-(2-methoxyethyl)piperazin-1-yl]propan-1-one
CID 92987909
2-[[(1R)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylphenyl)acetamide
CID 92994395
(2R)-N-[(3-methylphenyl)methyl]-2-[[(1R)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 93335966

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1R)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-thiomorpholin-4-ylpropan-1-one?
The IUPAC name of (2R)-2-[[(1R)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-thiomorpholin-4-ylpropan-1-one (CID 93336538) is (2R)-2-[[(1R)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-thiomorpholin-4-ylpropan-1-one.
What is the SMILES notation for (2R)-2-[[(1R)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-thiomorpholin-4-ylpropan-1-one?
The canonical SMILES for (2R)-2-[[(1R)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-thiomorpholin-4-ylpropan-1-one is Cc1cccc([C@@H]2c3cc(O[C@H](C)C(=O)N4CCSCC4)ccc3CCN2C(=O)c2ccccc2)c1.
What is the InChIKey of (2R)-2-[[(1R)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-thiomorpholin-4-ylpropan-1-one?
The InChIKey is XSJGGSRUKVVBRW-SKCUWOTOSA-N. The full InChI is InChI=1S/C30H32N2O3S/c1-21-7-6-10-25(19-21)28-27-20-26(35-22(2)29(33)31-15-17-36-18-16-31)12-11-23(27)13-14-32(28)30(34)24-8-4-3-5-9-24/h3-12,19-20,22,28H,13-18H2,1-2H3/t22-,28-/m1/s1.
What are the key properties of (2R)-2-[[(1R)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-thiomorpholin-4-ylpropan-1-one?
(2R)-2-[[(1R)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-thiomorpholin-4-ylpropan-1-one has a molecular weight of 500.66 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1R)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-thiomorpholin-4-ylpropan-1-one is sourced from PubChem (CID 93336538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).