(3R)-2-methylsulfonyl-N-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C18H21N3O3S — CID 99805158

IUPAC(3R)-2-methylsulfonyl-N-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCCc1ccccn1
InChIInChI=1S/C18H21N3O3S/c1-25(23,24)21-13-15-7-3-2-6-14(15)12-17(21)18(22)20-11-9-16-8-4-5-10-19-16/h2-8,10,17H,9,11-13H2,1H3,(H,20,22)/t17-/m1/s1
InChIKeyQFFLKLFIMIBTRC-QGZVFWFLSA-N
MW359.45 g/mol
LogP1.13
Rot. Bonds5

About (3R)-2-methylsulfonyl-N-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-2-methylsulfonyl-N-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 99805158) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is (3R)-2-methylsulfonyl-N-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-methylsulfonyl-N-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID99805158
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name(3R)-2-methylsulfonyl-N-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCCc1ccccn1
InChIInChI=1S/C18H21N3O3S/c1-25(23,24)21-13-15-7-3-2-6-14(15)12-17(21)18(22)20-11-9-16-8-4-5-10-19-16/h2-8,10,17H,9,11-13H2,1H3,(H,20,22)/t17-/m1/s1
InChIKeyQFFLKLFIMIBTRC-QGZVFWFLSA-N
XLogP1.13
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4082054
(2S)-1-methylsulfonyl-N-(3-pyridin-2-ylpropyl)pyrrolidine-2-carboxamide
CID 118792152
N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 75462251
(3S)-N-[(4-methoxyphenyl)methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 7399275
(2S)-1-(4-methylphenyl)sulfonyl-N-(2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide
CID 46652639
(3S)-2-ethylsulfonyl-N-(2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 33119829
(3S)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 49354965
(3S)-2-ethylsulfonyl-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 31700968
3-(2-methylpropanoyl)-N-(2-pyridin-2-ylethyl)-1,3-thiazolidine-4-carboxamide
CID 42744624
tert-butyl (4R)-4-(2-pyridin-2-ylethylcarbamoyl)-1,3-thiazolidine-3-carboxylate
CID 94821463
4-hydroxy-N-(2-pyridin-2-ylethyl)cyclohexane-1-carboxamide
CID 112530288
(3R)-N-[2-(4-fluorophenyl)ethyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2222183

Frequently Asked Questions

What is the IUPAC name of (3R)-2-methylsulfonyl-N-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-2-methylsulfonyl-N-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 99805158) is (3R)-2-methylsulfonyl-N-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-2-methylsulfonyl-N-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-2-methylsulfonyl-N-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is CS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCCc1ccccn1.
What is the InChIKey of (3R)-2-methylsulfonyl-N-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is QFFLKLFIMIBTRC-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-25(23,24)21-13-15-7-3-2-6-14(15)12-17(21)18(22)20-11-9-16-8-4-5-10-19-16/h2-8,10,17H,9,11-13H2,1H3,(H,20,22)/t17-/m1/s1.
What are the key properties of (3R)-2-methylsulfonyl-N-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-2-methylsulfonyl-N-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 359.45 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-methylsulfonyl-N-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 99805158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).