4-[[3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)phenoxy]methyl]piperidine-1-carboxylic acid

C23H28N2O5S — CID 141217676

IUPAC4-[[3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)phenoxy]methyl]piperidine-1-carboxylic acid
SMILESCS(=O)(=O)N1CCc2cc(-c3cccc(OCC4CCN(C(=O)O)CC4)c3)ccc2C1
InChIInChI=1S/C23H28N2O5S/c1-31(28,29)25-12-9-20-13-19(5-6-21(20)15-25)18-3-2-4-22(14-18)30-16-17-7-10-24(11-8-17)23(26)27/h2-6,13-14,17H,7-12,15-16H2,1H3,(H,26,27)
InChIKeyKETXMHOXPCINCD-UHFFFAOYSA-N
MW444.55 g/mol
LogP3.44
Rot. Bonds5

About 4-[[3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)phenoxy]methyl]piperidine-1-carboxylic acid

4-[[3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)phenoxy]methyl]piperidine-1-carboxylic acid (PubChem CID 141217676) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is 4-[[3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)phenoxy]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)phenoxy]methyl]piperidine-1-carboxylic acid
PubChem CID141217676
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name4-[[3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)phenoxy]methyl]piperidine-1-carboxylic acid
SMILESCS(=O)(=O)N1CCc2cc(-c3cccc(OCC4CCN(C(=O)O)CC4)c3)ccc2C1
InChIInChI=1S/C23H28N2O5S/c1-31(28,29)25-12-9-20-13-19(5-6-21(20)15-25)18-3-2-4-22(14-18)30-16-17-7-10-24(11-8-17)23(26)27/h2-6,13-14,17H,7-12,15-16H2,1H3,(H,26,27)
InChIKeyKETXMHOXPCINCD-UHFFFAOYSA-N
XLogP3.44
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)phenoxy]methyl]piperidine-1-carboxylic acid with MolForge

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Related Compounds

4-[2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]ethyl]piperidine-1-carboxylic acid
CID 141217664
4-[2-[(2-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]ethyl]piperidine-1-carboxylic acid
CID 141217658
4-[2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]ethyl]piperidine-1-carboxylic acid
CID 68540636
4-[4-hydroxyimino-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylic acid
CID 87490331
propan-2-yl 4-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxymethyl]piperidine-1-carboxylate
CID 59158739
N'-amino-N-(methylideneamino)-4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidine-1-carboximidamide
CID 71073135
(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl) trifluoromethanesulfonate
CID 59158901
propan-2-yl 4-[(E)-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)prop-2-enyl]piperidine-1-carboxylate
CID 45274528
tert-butyl 4-[[4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]methyl]piperidine-1-carboxylate
CID 66864688
propan-2-yl 4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]butyl]piperidine-1-carboxylate
CID 45275812
4-[[4-[4-(dimethylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylic acid
CID 141216978
(4-aminophenyl)-[4-[[3-(cyclopropylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxymethyl]piperidin-1-yl]methanone
CID 89304766

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)phenoxy]methyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)phenoxy]methyl]piperidine-1-carboxylic acid (CID 141217676) is 4-[[3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)phenoxy]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)phenoxy]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)phenoxy]methyl]piperidine-1-carboxylic acid is CS(=O)(=O)N1CCc2cc(-c3cccc(OCC4CCN(C(=O)O)CC4)c3)ccc2C1.
What is the InChIKey of 4-[[3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)phenoxy]methyl]piperidine-1-carboxylic acid?
The InChIKey is KETXMHOXPCINCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-31(28,29)25-12-9-20-13-19(5-6-21(20)15-25)18-3-2-4-22(14-18)30-16-17-7-10-24(11-8-17)23(26)27/h2-6,13-14,17H,7-12,15-16H2,1H3,(H,26,27).
What are the key properties of 4-[[3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)phenoxy]methyl]piperidine-1-carboxylic acid?
4-[[3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)phenoxy]methyl]piperidine-1-carboxylic acid has a molecular weight of 444.55 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)phenoxy]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 141217676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).