3-cyclopentylsulfonyl-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

C23H27NO3S — CID 56829348

IUPAC3-cyclopentylsulfonyl-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESO=C(CCS(=O)(=O)C1CCCC1)N1Cc2ccccc2C(c2ccccc2)C1
InChIInChI=1S/C23H27NO3S/c25-23(14-15-28(26,27)20-11-5-6-12-20)24-16-19-10-4-7-13-21(19)22(17-24)18-8-2-1-3-9-18/h1-4,7-10,13,20,22H,5-6,11-12,14-17H2
InChIKeyMJNCYSKVIGXQGG-UHFFFAOYSA-N
MW397.54 g/mol
LogP3.91
Rot. Bonds5

About 3-cyclopentylsulfonyl-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

3-cyclopentylsulfonyl-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (PubChem CID 56829348) has the molecular formula C23H27NO3S and a molecular weight of 397.54 g/mol. Its IUPAC name is 3-cyclopentylsulfonyl-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.

Molecular Properties

Compound Name3-cyclopentylsulfonyl-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
PubChem CID56829348
Molecular FormulaC23H27NO3S
Molecular Weight397.54 g/mol
Exact Mass397.17
IUPAC Name3-cyclopentylsulfonyl-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESO=C(CCS(=O)(=O)C1CCCC1)N1Cc2ccccc2C(c2ccccc2)C1
InChIInChI=1S/C23H27NO3S/c25-23(14-15-28(26,27)20-11-5-6-12-20)24-16-19-10-4-7-13-21(19)22(17-24)18-8-2-1-3-9-18/h1-4,7-10,13,20,22H,5-6,11-12,14-17H2
InChIKeyMJNCYSKVIGXQGG-UHFFFAOYSA-N
XLogP3.91
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 96582197
1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 155141140
2-chloro-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 71758717
3-cyclopentylsulfonyl-1-(4-phenylpiperidin-1-yl)propan-1-one
CID 71941305
2-phenoxy-1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 37111198
2-(4-ethylsulfonylpiperazin-1-yl)-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 86874149
2-[ethyl(1-ethylsulfonylpropan-2-yl)amino]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 86946339
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 120785642
3,3-dimethyl-N-[2-oxo-2-[(4R)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]butanamide
CID 94482519
3-cyclohexylsulfonyl-1-phenylpropan-1-one
CID 116694882
1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-phenylpentane-1,5-dione
CID 121198360
2-bromo-1-[(5R)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
CID 949223

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentylsulfonyl-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The IUPAC name of 3-cyclopentylsulfonyl-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (CID 56829348) is 3-cyclopentylsulfonyl-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.
What is the SMILES notation for 3-cyclopentylsulfonyl-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The canonical SMILES for 3-cyclopentylsulfonyl-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is O=C(CCS(=O)(=O)C1CCCC1)N1Cc2ccccc2C(c2ccccc2)C1.
What is the InChIKey of 3-cyclopentylsulfonyl-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The InChIKey is MJNCYSKVIGXQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3S/c25-23(14-15-28(26,27)20-11-5-6-12-20)24-16-19-10-4-7-13-21(19)22(17-24)18-8-2-1-3-9-18/h1-4,7-10,13,20,22H,5-6,11-12,14-17H2.
What are the key properties of 3-cyclopentylsulfonyl-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
3-cyclopentylsulfonyl-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one has a molecular weight of 397.54 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentylsulfonyl-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is sourced from PubChem (CID 56829348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).