methyl 2-(2-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxylate

C17H24N2O4S — CID 166246366

IUPACmethyl 2-(2-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxylate
SMILESCOC(=O)C1CN(S(=O)(=O)N2CCCCC2C)Cc2ccccc21
InChIInChI=1S/C17H24N2O4S/c1-13-7-5-6-10-19(13)24(21,22)18-11-14-8-3-4-9-15(14)16(12-18)17(20)23-2/h3-4,8-9,13,16H,5-7,10-12H2,1-2H3
InChIKeyJYNFONYVPOUJCU-UHFFFAOYSA-N
MW352.46 g/mol
LogP1.88
Rot. Bonds3

About methyl 2-(2-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxylate

methyl 2-(2-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxylate (PubChem CID 166246366) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is methyl 2-(2-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxylate
PubChem CID166246366
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Namemethyl 2-(2-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxylate
SMILESCOC(=O)C1CN(S(=O)(=O)N2CCCCC2C)Cc2ccccc21
InChIInChI=1S/C17H24N2O4S/c1-13-7-5-6-10-19(13)24(21,22)18-11-14-8-3-4-9-15(14)16(12-18)17(20)23-2/h3-4,8-9,13,16H,5-7,10-12H2,1-2H3
InChIKeyJYNFONYVPOUJCU-UHFFFAOYSA-N
XLogP1.88
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-6-methylpiperidine-3-carboxylic acid
CID 122083278
(2R)-2-methyl-1-(4-phenylpiperidin-1-yl)sulfonylpiperidine
CID 39699146
methyl (7S)-bicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate
CID 124511173
2-methyl-1-piperidin-1-ylsulfonylpiperidine
CID 60723774
methyl (2R)-1-pyrrolidin-1-ylsulfonylpiperidine-2-carboxylate
CID 79830606
2-[(2-methylpiperidin-1-yl)sulfonylamino]benzoic acid
CID 43210819
methyl (3S)-1-cyclopropylsulfonyl-2,3-dihydroindole-3-carboxylate
CID 99816652
methyl (2R)-1-(3-methylpiperidin-1-yl)sulfonylpiperidine-2-carboxylate
CID 79829978
2-(tert-butylsulfamoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 114806398
ethyl (3R)-1-(2-methylpiperidin-1-yl)sulfonylpiperidine-3-carboxylate
CID 81308957
benzyl 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperidine-2-carboxylate
CID 70127873
methyl 2-[(4-fluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate
CID 167779185

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxylate?
The IUPAC name of methyl 2-(2-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxylate (CID 166246366) is methyl 2-(2-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxylate.
What is the SMILES notation for methyl 2-(2-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxylate?
The canonical SMILES for methyl 2-(2-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxylate is COC(=O)C1CN(S(=O)(=O)N2CCCCC2C)Cc2ccccc21.
What is the InChIKey of methyl 2-(2-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxylate?
The InChIKey is JYNFONYVPOUJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-13-7-5-6-10-19(13)24(21,22)18-11-14-8-3-4-9-15(14)16(12-18)17(20)23-2/h3-4,8-9,13,16H,5-7,10-12H2,1-2H3.
What are the key properties of methyl 2-(2-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxylate?
methyl 2-(2-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxylate has a molecular weight of 352.46 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxylate is sourced from PubChem (CID 166246366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).