4-[2-[(2-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]ethyl]piperidine-1-carboxylic acid

C20H30N2O5S — CID 141217658

IUPAC4-[2-[(2-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]ethyl]piperidine-1-carboxylic acid
SMILESCC(C)S(=O)(=O)N1CCc2cc(OCCC3CCN(C(=O)O)CC3)ccc2C1
InChIInChI=1S/C20H30N2O5S/c1-15(2)28(25,26)22-11-7-17-13-19(4-3-18(17)14-22)27-12-8-16-5-9-21(10-6-16)20(23)24/h3-4,13,15-16H,5-12,14H2,1-2H3,(H,23,24)
InChIKeyBCLYSRWXXPGQAN-UHFFFAOYSA-N
MW410.54 g/mol
LogP2.94
Rot. Bonds6

About 4-[2-[(2-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]ethyl]piperidine-1-carboxylic acid

4-[2-[(2-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]ethyl]piperidine-1-carboxylic acid (PubChem CID 141217658) has the molecular formula C20H30N2O5S and a molecular weight of 410.54 g/mol. Its IUPAC name is 4-[2-[(2-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]ethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[(2-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]ethyl]piperidine-1-carboxylic acid
PubChem CID141217658
Molecular FormulaC20H30N2O5S
Molecular Weight410.54 g/mol
Exact Mass410.19
IUPAC Name4-[2-[(2-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]ethyl]piperidine-1-carboxylic acid
SMILESCC(C)S(=O)(=O)N1CCc2cc(OCCC3CCN(C(=O)O)CC3)ccc2C1
InChIInChI=1S/C20H30N2O5S/c1-15(2)28(25,26)22-11-7-17-13-19(4-3-18(17)14-22)27-12-8-16-5-9-21(10-6-16)20(23)24/h3-4,13,15-16H,5-12,14H2,1-2H3,(H,23,24)
InChIKeyBCLYSRWXXPGQAN-UHFFFAOYSA-N
XLogP2.94
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-[(2-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]ethyl]piperidine-1-carboxylic acid with MolForge

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Related Compounds

4-[[3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)phenoxy]methyl]piperidine-1-carboxylic acid
CID 141217676
4-[2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]ethyl]piperidine-1-carboxylic acid
CID 141217664
4-[2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]ethyl]piperidine-1-carboxylic acid
CID 68540636
N'-amino-N-(methylideneamino)-4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidine-1-carboximidamide
CID 71073135
4-[4-hydroxyimino-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylic acid
CID 87490331
6-[3-[1-(2-methoxypyrimidin-5-yl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 45275297
(1-methylcyclopropyl) 4-[3-[[2-(2-methyloxathiaphosphiran-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]oxy]propyl]piperidine-1-carboxylate
CID 143733319
6-[3-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 45275068
propan-2-yl 4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]butyl]piperidine-1-carboxylate
CID 45275812
1-[4-(2-phenoxyethyl)piperidin-1-yl]ethanone
CID 53150715
2-[6-[2-(1-methylpiperidin-4-yl)ethoxy]-3,4-dihydro-2H-chromen-2-yl]acetic acid
CID 59079892
6-[3-[1-(6-tert-butylpyridazin-3-yl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 45275293

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]ethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[2-[(2-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]ethyl]piperidine-1-carboxylic acid (CID 141217658) is 4-[2-[(2-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]ethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-[(2-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]ethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-[(2-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]ethyl]piperidine-1-carboxylic acid is CC(C)S(=O)(=O)N1CCc2cc(OCCC3CCN(C(=O)O)CC3)ccc2C1.
What is the InChIKey of 4-[2-[(2-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]ethyl]piperidine-1-carboxylic acid?
The InChIKey is BCLYSRWXXPGQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O5S/c1-15(2)28(25,26)22-11-7-17-13-19(4-3-18(17)14-22)27-12-8-16-5-9-21(10-6-16)20(23)24/h3-4,13,15-16H,5-12,14H2,1-2H3,(H,23,24).
What are the key properties of 4-[2-[(2-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]ethyl]piperidine-1-carboxylic acid?
4-[2-[(2-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]ethyl]piperidine-1-carboxylic acid has a molecular weight of 410.54 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]ethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 141217658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).