2-[1-(methylsulfonylmethyl)cyclopropyl]-1-(1-propyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C19H27NO3S — CID 84585617

IUPAC2-[1-(methylsulfonylmethyl)cyclopropyl]-1-(1-propyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCCCC1c2ccccc2CCN1C(=O)CC1(CS(C)(=O)=O)CC1
InChIInChI=1S/C19H27NO3S/c1-3-6-17-16-8-5-4-7-15(16)9-12-20(17)18(21)13-19(10-11-19)14-24(2,22)23/h4-5,7-8,17H,3,6,9-14H2,1-2H3
InChIKeyTVQSHRGAOGGGQY-UHFFFAOYSA-N
MW349.50 g/mol
LogP3.13
Rot. Bonds6

About 2-[1-(methylsulfonylmethyl)cyclopropyl]-1-(1-propyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-[1-(methylsulfonylmethyl)cyclopropyl]-1-(1-propyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 84585617) has the molecular formula C19H27NO3S and a molecular weight of 349.50 g/mol. Its IUPAC name is 2-[1-(methylsulfonylmethyl)cyclopropyl]-1-(1-propyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[1-(methylsulfonylmethyl)cyclopropyl]-1-(1-propyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID84585617
Molecular FormulaC19H27NO3S
Molecular Weight349.50 g/mol
Exact Mass349.17
IUPAC Name2-[1-(methylsulfonylmethyl)cyclopropyl]-1-(1-propyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCCCC1c2ccccc2CCN1C(=O)CC1(CS(C)(=O)=O)CC1
InChIInChI=1S/C19H27NO3S/c1-3-6-17-16-8-5-4-7-15(16)9-12-20(17)18(21)13-19(10-11-19)14-24(2,22)23/h4-5,7-8,17H,3,6,9-14H2,1-2H3
InChIKeyTVQSHRGAOGGGQY-UHFFFAOYSA-N
XLogP3.13
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylethanesulfonamide
CID 71977663
N-cyclopropyl-N-(2,3-dihydro-1H-inden-1-yl)-2-[1-(methylsulfonylmethyl)cyclopropyl]acetamide
CID 71925231
1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-methylsulfonylphenyl)ethanone
CID 126797716
(4-methylthiadiazol-5-yl)-[(1S)-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 99796051
3-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethyl-3-oxopropane-1-sulfonamide
CID 167866492
4-[(1R)-1-propyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2H-phthalazin-1-one
CID 95330584
[5-(methoxymethyl)-1,2-oxazol-3-yl]-(1-propyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 75374453
3-methylsulfonyl-1-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 110628080
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-propylacetamide
CID 134044590
N-[[2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-ethylpentanamide
CID 144829614
1-[(1R)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-thiophen-2-ylbutan-1-one
CID 97027144
1-[(2R,4S)-2-ethyl-4-methylpyrrolidin-1-yl]-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone
CID 96522709

Frequently Asked Questions

What is the IUPAC name of 2-[1-(methylsulfonylmethyl)cyclopropyl]-1-(1-propyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-[1-(methylsulfonylmethyl)cyclopropyl]-1-(1-propyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 84585617) is 2-[1-(methylsulfonylmethyl)cyclopropyl]-1-(1-propyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-[1-(methylsulfonylmethyl)cyclopropyl]-1-(1-propyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-[1-(methylsulfonylmethyl)cyclopropyl]-1-(1-propyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is CCCC1c2ccccc2CCN1C(=O)CC1(CS(C)(=O)=O)CC1.
What is the InChIKey of 2-[1-(methylsulfonylmethyl)cyclopropyl]-1-(1-propyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is TVQSHRGAOGGGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3S/c1-3-6-17-16-8-5-4-7-15(16)9-12-20(17)18(21)13-19(10-11-19)14-24(2,22)23/h4-5,7-8,17H,3,6,9-14H2,1-2H3.
What are the key properties of 2-[1-(methylsulfonylmethyl)cyclopropyl]-1-(1-propyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-[1-(methylsulfonylmethyl)cyclopropyl]-1-(1-propyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 349.50 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(methylsulfonylmethyl)cyclopropyl]-1-(1-propyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 84585617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).