4-[2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]ethyl]piperidine-1-carboxylic acid

C18H26N2O5S — CID 68540636

IUPAC4-[2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]ethyl]piperidine-1-carboxylic acid
SMILESCS(=O)(=O)N1CCc2c(cccc2OCCC2CCN(C(=O)O)CC2)C1
InChIInChI=1S/C18H26N2O5S/c1-26(23,24)20-11-7-16-15(13-20)3-2-4-17(16)25-12-8-14-5-9-19(10-6-14)18(21)22/h2-4,14H,5-13H2,1H3,(H,21,22)
InChIKeyLNWKMKBYEGRJPE-UHFFFAOYSA-N
MW382.48 g/mol
LogP2.16
Rot. Bonds5

About 4-[2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]ethyl]piperidine-1-carboxylic acid

4-[2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]ethyl]piperidine-1-carboxylic acid (PubChem CID 68540636) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is 4-[2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]ethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]ethyl]piperidine-1-carboxylic acid
PubChem CID68540636
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Name4-[2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]ethyl]piperidine-1-carboxylic acid
SMILESCS(=O)(=O)N1CCc2c(cccc2OCCC2CCN(C(=O)O)CC2)C1
InChIInChI=1S/C18H26N2O5S/c1-26(23,24)20-11-7-16-15(13-20)3-2-4-17(16)25-12-8-14-5-9-19(10-6-14)18(21)22/h2-4,14H,5-13H2,1H3,(H,21,22)
InChIKeyLNWKMKBYEGRJPE-UHFFFAOYSA-N
XLogP2.16
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]ethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]ethyl]piperidine-1-carboxylic acid (CID 68540636) is 4-[2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]ethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]ethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]ethyl]piperidine-1-carboxylic acid is CS(=O)(=O)N1CCc2c(cccc2OCCC2CCN(C(=O)O)CC2)C1.
What is the InChIKey of 4-[2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]ethyl]piperidine-1-carboxylic acid?
The InChIKey is LNWKMKBYEGRJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-26(23,24)20-11-7-16-15(13-20)3-2-4-17(16)25-12-8-14-5-9-19(10-6-14)18(21)22/h2-4,14H,5-13H2,1H3,(H,21,22).
What are the key properties of 4-[2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]ethyl]piperidine-1-carboxylic acid?
4-[2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]ethyl]piperidine-1-carboxylic acid has a molecular weight of 382.48 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]ethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 68540636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).