methyl 2-[[(1S)-1-(4-chlorophenyl)-3-oxo-7-propan-2-yloxy-2,4-dihydro-1H-isoquinolin-6-yl]oxy]acetate

C21H22ClNO5 — CID 71155056

IUPACmethyl 2-[[(1S)-1-(4-chlorophenyl)-3-oxo-7-propan-2-yloxy-2,4-dihydro-1H-isoquinolin-6-yl]oxy]acetate
SMILESCOC(=O)COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)NC(=O)C2
InChIInChI=1S/C21H22ClNO5/c1-12(2)28-18-10-16-14(8-17(18)27-11-20(25)26-3)9-19(24)23-21(16)13-4-6-15(22)7-5-13/h4-8,10,12,21H,9,11H2,1-3H3,(H,23,24)/t21-/m0/s1
InChIKeyJQXAZRCDWGVOGX-NRFANRHFSA-N
MW403.86 g/mol
LogP3.44
Rot. Bonds6

About methyl 2-[[(1S)-1-(4-chlorophenyl)-3-oxo-7-propan-2-yloxy-2,4-dihydro-1H-isoquinolin-6-yl]oxy]acetate

methyl 2-[[(1S)-1-(4-chlorophenyl)-3-oxo-7-propan-2-yloxy-2,4-dihydro-1H-isoquinolin-6-yl]oxy]acetate (PubChem CID 71155056) has the molecular formula C21H22ClNO5 and a molecular weight of 403.86 g/mol. Its IUPAC name is methyl 2-[[(1S)-1-(4-chlorophenyl)-3-oxo-7-propan-2-yloxy-2,4-dihydro-1H-isoquinolin-6-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[(1S)-1-(4-chlorophenyl)-3-oxo-7-propan-2-yloxy-2,4-dihydro-1H-isoquinolin-6-yl]oxy]acetate
PubChem CID71155056
Molecular FormulaC21H22ClNO5
Molecular Weight403.86 g/mol
Exact Mass403.12
IUPAC Namemethyl 2-[[(1S)-1-(4-chlorophenyl)-3-oxo-7-propan-2-yloxy-2,4-dihydro-1H-isoquinolin-6-yl]oxy]acetate
SMILESCOC(=O)COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)NC(=O)C2
InChIInChI=1S/C21H22ClNO5/c1-12(2)28-18-10-16-14(8-17(18)27-11-20(25)26-3)9-19(24)23-21(16)13-4-6-15(22)7-5-13/h4-8,10,12,21H,9,11H2,1-3H3,(H,23,24)/t21-/m0/s1
InChIKeyJQXAZRCDWGVOGX-NRFANRHFSA-N
XLogP3.44
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.86
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[(1S)-1-(4-chlorophenyl)-3-oxo-7-propan-2-yloxy-2,4-dihydro-1H-isoquinolin-6-yl]oxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

1-(4-chlorophenyl)-7-propan-2-yloxy-6-(trideuteriomethoxy)-2,4-dihydro-1H-isoquinolin-3-one
CID 58438188
(1R)-1-(4-ethoxyphenyl)-6,7-dimethoxy-2,4-dihydro-1H-isoquinolin-3-one
CID 2315649
6,7-dimethoxy-1-(4-methoxyphenyl)-2,4-dihydro-1H-isoquinolin-3-one
CID 6456492
N-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]cyclohexyl]-3-hydroxybutanamide
CID 123803667
1-(4-chlorophenyl)-2-[4-(hydroxymethyl)cyclohexyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 71145778
1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-2-[4-(propylamino)cyclohexyl]-1,4-dihydroisoquinolin-3-one
CID 71145555
methyl 2-[[4-[[[5-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]amino]acetate
CID 76786192
(1R)-1-(4-chlorophenyl)-2,4-dihydro-1H-isoquinolin-3-one
CID 737007
methyl (4S)-4-[5-chloro-2-(2-methoxy-2-oxoethoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1093045
1-(4-chlorophenyl)-2-[4-[(3S)-1-(cyclopropanecarbonyl)-3-hydroxyazetidin-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 71145927
(1R)-1-(2-chlorophenyl)-6,7-dimethoxy-2,4-dihydro-1H-isoquinolin-3-one
CID 743951
1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-methylcyclohexanamine
CID 156860738

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1S)-1-(4-chlorophenyl)-3-oxo-7-propan-2-yloxy-2,4-dihydro-1H-isoquinolin-6-yl]oxy]acetate?
The IUPAC name of methyl 2-[[(1S)-1-(4-chlorophenyl)-3-oxo-7-propan-2-yloxy-2,4-dihydro-1H-isoquinolin-6-yl]oxy]acetate (CID 71155056) is methyl 2-[[(1S)-1-(4-chlorophenyl)-3-oxo-7-propan-2-yloxy-2,4-dihydro-1H-isoquinolin-6-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[(1S)-1-(4-chlorophenyl)-3-oxo-7-propan-2-yloxy-2,4-dihydro-1H-isoquinolin-6-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[(1S)-1-(4-chlorophenyl)-3-oxo-7-propan-2-yloxy-2,4-dihydro-1H-isoquinolin-6-yl]oxy]acetate is COC(=O)COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)NC(=O)C2.
What is the InChIKey of methyl 2-[[(1S)-1-(4-chlorophenyl)-3-oxo-7-propan-2-yloxy-2,4-dihydro-1H-isoquinolin-6-yl]oxy]acetate?
The InChIKey is JQXAZRCDWGVOGX-NRFANRHFSA-N. The full InChI is InChI=1S/C21H22ClNO5/c1-12(2)28-18-10-16-14(8-17(18)27-11-20(25)26-3)9-19(24)23-21(16)13-4-6-15(22)7-5-13/h4-8,10,12,21H,9,11H2,1-3H3,(H,23,24)/t21-/m0/s1.
What are the key properties of methyl 2-[[(1S)-1-(4-chlorophenyl)-3-oxo-7-propan-2-yloxy-2,4-dihydro-1H-isoquinolin-6-yl]oxy]acetate?
methyl 2-[[(1S)-1-(4-chlorophenyl)-3-oxo-7-propan-2-yloxy-2,4-dihydro-1H-isoquinolin-6-yl]oxy]acetate has a molecular weight of 403.86 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1S)-1-(4-chlorophenyl)-3-oxo-7-propan-2-yloxy-2,4-dihydro-1H-isoquinolin-6-yl]oxy]acetate is sourced from PubChem (CID 71155056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).