4-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-2-methyl-5,6,7,8-tetrahydroisoquinolin-1-one

C22H27NO4S — CID 118021337

IUPAC4-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-2-methyl-5,6,7,8-tetrahydroisoquinolin-1-one
SMILESCCS(=O)(=O)c1ccc(OCC2CC2)c(-c2cn(C)c(=O)c3c2CCCC3)c1
InChIInChI=1S/C22H27NO4S/c1-3-28(25,26)16-10-11-21(27-14-15-8-9-15)19(12-16)20-13-23(2)22(24)18-7-5-4-6-17(18)20/h10-13,15H,3-9,14H2,1-2H3
InChIKeyWNJWWZBIDPMDSH-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.51
Rot. Bonds6

About 4-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-2-methyl-5,6,7,8-tetrahydroisoquinolin-1-one

4-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-2-methyl-5,6,7,8-tetrahydroisoquinolin-1-one (PubChem CID 118021337) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-2-methyl-5,6,7,8-tetrahydroisoquinolin-1-one.

Molecular Properties

Compound Name4-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-2-methyl-5,6,7,8-tetrahydroisoquinolin-1-one
PubChem CID118021337
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Name4-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-2-methyl-5,6,7,8-tetrahydroisoquinolin-1-one
SMILESCCS(=O)(=O)c1ccc(OCC2CC2)c(-c2cn(C)c(=O)c3c2CCCC3)c1
InChIInChI=1S/C22H27NO4S/c1-3-28(25,26)16-10-11-21(27-14-15-8-9-15)19(12-16)20-13-23(2)22(24)18-7-5-4-6-17(18)20/h10-13,15H,3-9,14H2,1-2H3
InChIKeyWNJWWZBIDPMDSH-UHFFFAOYSA-N
XLogP3.51
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-2-methyl-5,6,7,8-tetrahydroisoquinolin-1-one?
The IUPAC name of 4-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-2-methyl-5,6,7,8-tetrahydroisoquinolin-1-one (CID 118021337) is 4-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-2-methyl-5,6,7,8-tetrahydroisoquinolin-1-one.
What is the SMILES notation for 4-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-2-methyl-5,6,7,8-tetrahydroisoquinolin-1-one?
The canonical SMILES for 4-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-2-methyl-5,6,7,8-tetrahydroisoquinolin-1-one is CCS(=O)(=O)c1ccc(OCC2CC2)c(-c2cn(C)c(=O)c3c2CCCC3)c1.
What is the InChIKey of 4-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-2-methyl-5,6,7,8-tetrahydroisoquinolin-1-one?
The InChIKey is WNJWWZBIDPMDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4S/c1-3-28(25,26)16-10-11-21(27-14-15-8-9-15)19(12-16)20-13-23(2)22(24)18-7-5-4-6-17(18)20/h10-13,15H,3-9,14H2,1-2H3.
What are the key properties of 4-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-2-methyl-5,6,7,8-tetrahydroisoquinolin-1-one?
4-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-2-methyl-5,6,7,8-tetrahydroisoquinolin-1-one has a molecular weight of 401.53 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-2-methyl-5,6,7,8-tetrahydroisoquinolin-1-one is sourced from PubChem (CID 118021337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).