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

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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).