[(3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-[(3R)-3-methylpiperidin-1-yl]methanone

C18H26N2O3S — CID 30766849

IUPAC[(3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
SMILESCCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCC[C@@H](C)C1
InChIInChI=1S/C18H26N2O3S/c1-3-24(22,23)20-13-16-9-5-4-8-15(16)11-17(20)18(21)19-10-6-7-14(2)12-19/h4-5,8-9,14,17H,3,6-7,10-13H2,1-2H3/t14-,17+/m1/s1
InChIKeyRCXCLLFEQPTQEZ-PBHICJAKSA-N
MW350.48 g/mol
LogP2.02
Rot. Bonds3

About [(3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-[(3R)-3-methylpiperidin-1-yl]methanone

[(3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-[(3R)-3-methylpiperidin-1-yl]methanone (PubChem CID 30766849) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is [(3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-[(3R)-3-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[(3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
PubChem CID30766849
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Name[(3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
SMILESCCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCC[C@@H](C)C1
InChIInChI=1S/C18H26N2O3S/c1-3-24(22,23)20-13-16-9-5-4-8-15(16)11-17(20)18(21)19-10-6-7-14(2)12-19/h4-5,8-9,14,17H,3,6-7,10-13H2,1-2H3/t14-,17+/m1/s1
InChIKeyRCXCLLFEQPTQEZ-PBHICJAKSA-N
XLogP2.02
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-[(3R)-3-methylpiperidin-1-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[(3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazine-1-carboxylate
CID 30747973
azepan-1-yl-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone
CID 51147501
(2S)-2-[(3R)-3-methylpiperidine-1-carbonyl]-2,3-dihydroindole-1-carboxylic acid
CID 69275495
[(3S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 41063395
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 51672329
[(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-[(3R)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 124721195
1-[(3R)-3-[(2S)-2-ethylmorpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 95284341
(3R)-2-ethylsulfonyl-N-(4-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2479613
(3S)-2-ethylsulfonyl-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 31700968
1-[3-(3-hydroxypiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one
CID 111101958
3-(3-methylpiperidine-1-carbonyl)-3,4-dihydro-2H-naphthalen-1-one
CID 110677782
2-ethylsulfonyl-N-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3948495

Frequently Asked Questions

What is the IUPAC name of [(3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-[(3R)-3-methylpiperidin-1-yl]methanone?
The IUPAC name of [(3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-[(3R)-3-methylpiperidin-1-yl]methanone (CID 30766849) is [(3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-[(3R)-3-methylpiperidin-1-yl]methanone.
What is the SMILES notation for [(3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-[(3R)-3-methylpiperidin-1-yl]methanone?
The canonical SMILES for [(3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-[(3R)-3-methylpiperidin-1-yl]methanone is CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCC[C@@H](C)C1.
What is the InChIKey of [(3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-[(3R)-3-methylpiperidin-1-yl]methanone?
The InChIKey is RCXCLLFEQPTQEZ-PBHICJAKSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-3-24(22,23)20-13-16-9-5-4-8-15(16)11-17(20)18(21)19-10-6-7-14(2)12-19/h4-5,8-9,14,17H,3,6-7,10-13H2,1-2H3/t14-,17+/m1/s1.
What are the key properties of [(3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-[(3R)-3-methylpiperidin-1-yl]methanone?
[(3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-[(3R)-3-methylpiperidin-1-yl]methanone has a molecular weight of 350.48 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-[(3R)-3-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 30766849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).