5-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethoxy]-2-[(3-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one

C26H32N2O3 — CID 2152193

IUPAC5-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethoxy]-2-[(3-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESCC[C@@H]1CCCCN1C(=O)COc1cccc2c1CCN(Cc1cccc(C)c1)C2=O
InChIInChI=1S/C26H32N2O3/c1-3-21-10-4-5-14-28(21)25(29)18-31-24-12-7-11-23-22(24)13-15-27(26(23)30)17-20-9-6-8-19(2)16-20/h6-9,11-12,16,21H,3-5,10,13-15,17-18H2,1-2H3/t21-/m1/s1
InChIKeyVCKJVJBGVBVBTC-OAQYLSRUSA-N
MW420.55 g/mol
LogP4.36
Rot. Bonds6

About 5-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethoxy]-2-[(3-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one

5-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethoxy]-2-[(3-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 2152193) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is 5-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethoxy]-2-[(3-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name5-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethoxy]-2-[(3-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one
PubChem CID2152193
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Name5-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethoxy]-2-[(3-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESCC[C@@H]1CCCCN1C(=O)COc1cccc2c1CCN(Cc1cccc(C)c1)C2=O
InChIInChI=1S/C26H32N2O3/c1-3-21-10-4-5-14-28(21)25(29)18-31-24-12-7-11-23-22(24)13-15-27(26(23)30)17-20-9-6-8-19(2)16-20/h6-9,11-12,16,21H,3-5,10,13-15,17-18H2,1-2H3/t21-/m1/s1
InChIKeyVCKJVJBGVBVBTC-OAQYLSRUSA-N
XLogP4.36
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethoxy]-2-[(3-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one with MolForge

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Related Compounds

2-[(4-chlorophenyl)methyl]-5-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethoxy]-3,4-dihydroisoquinolin-1-one
CID 2152105
5-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]-2-[(3-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 2152198
2-[(3-methylphenyl)methyl]-5-propoxy-3,4-dihydroisoquinolin-1-one
CID 2152180
5-butoxy-2-[(3-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 2152182
2-(2,4-dimethylphenoxy)-1-(2-ethylpiperidin-1-yl)ethanone
CID 112977889
1-(2-ethylpiperidin-1-yl)-2-(2-methylphenoxy)ethanone
CID 112977253
2-(2-chloro-5-methylphenoxy)-1-(2-ethylpiperidin-1-yl)ethanone
CID 112978935
2-(2,3-dichlorophenoxy)-1-(2-ethylpiperidin-1-yl)ethanone
CID 17249017
2-[[2-[(4-bromophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]-N-(3-methylphenyl)acetamide
CID 2151896
1-(2-ethylpiperidin-1-yl)-2-(4-methyl-2-nitrophenoxy)ethanone
CID 78801167
1-(2-ethylpiperidin-1-yl)-2-(5,6,7,8-tetrahydroquinolin-4-yloxy)ethanone
CID 90640716
1-(2-ethylpiperidin-1-yl)-2-(2-nitrophenoxy)ethanone
CID 19169486

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethoxy]-2-[(3-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 5-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethoxy]-2-[(3-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one (CID 2152193) is 5-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethoxy]-2-[(3-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 5-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethoxy]-2-[(3-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 5-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethoxy]-2-[(3-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one is CC[C@@H]1CCCCN1C(=O)COc1cccc2c1CCN(Cc1cccc(C)c1)C2=O.
What is the InChIKey of 5-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethoxy]-2-[(3-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is VCKJVJBGVBVBTC-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H32N2O3/c1-3-21-10-4-5-14-28(21)25(29)18-31-24-12-7-11-23-22(24)13-15-27(26(23)30)17-20-9-6-8-19(2)16-20/h6-9,11-12,16,21H,3-5,10,13-15,17-18H2,1-2H3/t21-/m1/s1.
What are the key properties of 5-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethoxy]-2-[(3-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one?
5-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethoxy]-2-[(3-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 420.55 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethoxy]-2-[(3-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 2152193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).