1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-6-methylpiperidine-3-carboxylic acid

C16H22N2O4S — CID 122083278

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C16H22N2O4S/c1-12-6-7-15(16(19)20)11-18(12)23(21,22)17-9-8-13-4-2-3-5-14(13)10-17/h2-5,12,15H,6-11H2,1H3,(H,19,20)
InChIKeyCRTRRVBGWLMUMX-UHFFFAOYSA-N
MW338.43 g/mol
LogP1.47
Rot. Bonds3

About 1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-6-methylpiperidine-3-carboxylic acid

1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-6-methylpiperidine-3-carboxylic acid (PubChem CID 122083278) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-6-methylpiperidine-3-carboxylic acid
PubChem CID122083278
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C16H22N2O4S/c1-12-6-7-15(16(19)20)11-18(12)23(21,22)17-9-8-13-4-2-3-5-14(13)10-17/h2-5,12,15H,6-11H2,1H3,(H,19,20)
InChIKeyCRTRRVBGWLMUMX-UHFFFAOYSA-N
XLogP1.47
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-3,4-dihydro-1H-isoquinoline
CID 129461289
2-(2-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 119969655
6-methyl-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122083292
benzene;2-[[(3R)-6-methyl-1-azabicyclo[2.2.2]octan-3-yl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline;sulfane
CID 170615742
3-[1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)pyrrolidin-3-yl]propanoic acid
CID 146075541
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methylmorpholine
CID 51076359
methyl 2-(2-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxylate
CID 166246366
N-[(3S)-1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)piperidin-3-yl]acetamide
CID 97313149
1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methylpiperidin-3-amine
CID 62536947
1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)piperidin-4-amine;hydrochloride
CID 119958944
(3R)-1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)piperidin-3-amine
CID 102977640
1-[1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)pyrrolidin-3-yl]ethanamine
CID 103976170

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-6-methylpiperidine-3-carboxylic acid (CID 122083278) is 1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-6-methylpiperidine-3-carboxylic acid is CC1CCC(C(=O)O)CN1S(=O)(=O)N1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-6-methylpiperidine-3-carboxylic acid?
The InChIKey is CRTRRVBGWLMUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-12-6-7-15(16(19)20)11-18(12)23(21,22)17-9-8-13-4-2-3-5-14(13)10-17/h2-5,12,15H,6-11H2,1H3,(H,19,20).
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-6-methylpiperidine-3-carboxylic acid?
1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-6-methylpiperidine-3-carboxylic acid has a molecular weight of 338.43 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122083278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).