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

C25H29ClN2O3 — CID 2152105

IUPAC2-[(4-chlorophenyl)methyl]-5-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethoxy]-3,4-dihydroisoquinolin-1-one
SMILESCC[C@H]1CCCCN1C(=O)COc1cccc2c1CCN(Cc1ccc(Cl)cc1)C2=O
InChIInChI=1S/C25H29ClN2O3/c1-2-20-6-3-4-14-28(20)24(29)17-31-23-8-5-7-22-21(23)13-15-27(25(22)30)16-18-9-11-19(26)12-10-18/h5,7-12,20H,2-4,6,13-17H2,1H3/t20-/m0/s1
InChIKeyOATDRVIZHXWKBN-FQEVSTJZSA-N
MW440.97 g/mol
LogP4.71
Rot. Bonds6

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

2-[(4-chlorophenyl)methyl]-5-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethoxy]-3,4-dihydroisoquinolin-1-one (PubChem CID 2152105) has the molecular formula C25H29ClN2O3 and a molecular weight of 440.97 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-5-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethoxy]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-5-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethoxy]-3,4-dihydroisoquinolin-1-one
PubChem CID2152105
Molecular FormulaC25H29ClN2O3
Molecular Weight440.97 g/mol
Exact Mass440.19
IUPAC Name2-[(4-chlorophenyl)methyl]-5-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethoxy]-3,4-dihydroisoquinolin-1-one
SMILESCC[C@H]1CCCCN1C(=O)COc1cccc2c1CCN(Cc1ccc(Cl)cc1)C2=O
InChIInChI=1S/C25H29ClN2O3/c1-2-20-6-3-4-14-28(20)24(29)17-31-23-8-5-7-22-21(23)13-15-27(25(22)30)16-18-9-11-19(26)12-10-18/h5,7-12,20H,2-4,6,13-17H2,1H3/t20-/m0/s1
InChIKeyOATDRVIZHXWKBN-FQEVSTJZSA-N
XLogP4.71
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.97
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

5-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethoxy]-2-[(3-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 2152193
2-(2,3-dichlorophenoxy)-1-(2-ethylpiperidin-1-yl)ethanone
CID 17249017
2-[(4-chlorophenyl)methyl]-5-methoxy-3,4-dihydroisoquinolin-1-one
CID 4054509
2-(4-chloro-2-methylphenoxy)-1-(2-ethylpiperidin-1-yl)ethanone
CID 4051969
1-(2-ethylpiperidin-1-yl)-2-(2-methylphenoxy)ethanone
CID 112977253
1-(2-ethylpiperidin-1-yl)-2-(5,6,7,8-tetrahydroquinolin-4-yloxy)ethanone
CID 90640716
[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 23904804
1-(2-ethylpiperidin-1-yl)-2-(2-nitrophenoxy)ethanone
CID 19169486
2-[2-(aminomethyl)phenoxy]-1-(2-ethylpiperidin-1-yl)ethanone
CID 43266232
2-(2-chloro-5-methylphenoxy)-1-(2-ethylpiperidin-1-yl)ethanone
CID 112978935
2-[4-(aminomethyl)phenoxy]-1-(2-ethylazepan-1-yl)ethanone
CID 104688680
2-[[2-[(4-bromophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]-N-(3-methylphenyl)acetamide
CID 2151896

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-5-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethoxy]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-5-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethoxy]-3,4-dihydroisoquinolin-1-one (CID 2152105) is 2-[(4-chlorophenyl)methyl]-5-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethoxy]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-5-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethoxy]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-5-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethoxy]-3,4-dihydroisoquinolin-1-one is CC[C@H]1CCCCN1C(=O)COc1cccc2c1CCN(Cc1ccc(Cl)cc1)C2=O.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-5-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethoxy]-3,4-dihydroisoquinolin-1-one?
The InChIKey is OATDRVIZHXWKBN-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H29ClN2O3/c1-2-20-6-3-4-14-28(20)24(29)17-31-23-8-5-7-22-21(23)13-15-27(25(22)30)16-18-9-11-19(26)12-10-18/h5,7-12,20H,2-4,6,13-17H2,1H3/t20-/m0/s1.
What are the key properties of 2-[(4-chlorophenyl)methyl]-5-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethoxy]-3,4-dihydroisoquinolin-1-one?
2-[(4-chlorophenyl)methyl]-5-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethoxy]-3,4-dihydroisoquinolin-1-one has a molecular weight of 440.97 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-5-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethoxy]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 2152105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).