methyl 2-[2-[2-(4-chlorophenoxy)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate

C22H24ClNO6 — CID 42895685

IUPACmethyl 2-[2-[2-(4-chlorophenoxy)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCOC(=O)CC1c2cc(OC)c(OC)cc2CCN1C(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C22H24ClNO6/c1-27-19-10-14-8-9-24(21(25)13-30-16-6-4-15(23)5-7-16)18(12-22(26)29-3)17(14)11-20(19)28-2/h4-7,10-11,18H,8-9,12-13H2,1-3H3
InChIKeyABAMUDAFWDAALE-UHFFFAOYSA-N
MW433.89 g/mol
LogP3.43
Rot. Bonds7

About methyl 2-[2-[2-(4-chlorophenoxy)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate

methyl 2-[2-[2-(4-chlorophenoxy)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 42895685) has the molecular formula C22H24ClNO6 and a molecular weight of 433.89 g/mol. Its IUPAC name is methyl 2-[2-[2-(4-chlorophenoxy)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-(4-chlorophenoxy)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
PubChem CID42895685
Molecular FormulaC22H24ClNO6
Molecular Weight433.89 g/mol
Exact Mass433.13
IUPAC Namemethyl 2-[2-[2-(4-chlorophenoxy)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCOC(=O)CC1c2cc(OC)c(OC)cc2CCN1C(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C22H24ClNO6/c1-27-19-10-14-8-9-24(21(25)13-30-16-6-4-15(23)5-7-16)18(12-22(26)29-3)17(14)11-20(19)28-2/h4-7,10-11,18H,8-9,12-13H2,1-3H3
InChIKeyABAMUDAFWDAALE-UHFFFAOYSA-N
XLogP3.43
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.89
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-[2-(4-chlorophenoxy)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate with MolForge

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Related Compounds

2-(4-chlorophenoxy)-1-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 5106086
2-[6,7-dimethoxy-2-[2-(4-methylphenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 45435430
methyl 2-[(1R)-2-[(4-chlorophenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 9166517
methyl 2-[2-(2,5-dichlorobenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 55330260
methyl 2-[(1S)-2-[2-(2,3-dimethylphenoxy)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 8501745
methyl 2-[(1R)-2-(3-chlorobenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 8501761
N-(4-chlorophenyl)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 5070807
methyl 2-[2-(2-amino-3-methoxypropanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 120984783
methyl 2-[1-[2-(4-chlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 2919627
methyl 2-[6,7-dimethoxy-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 55429503
methyl 2-[2-[3-(ethoxycarbonylamino)propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 75389905
methyl 2-[(1R)-2-[5-(carbamoylamino)pentanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 97206719

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-(4-chlorophenoxy)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The IUPAC name of methyl 2-[2-[2-(4-chlorophenoxy)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 42895685) is methyl 2-[2-[2-(4-chlorophenoxy)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate.
What is the SMILES notation for methyl 2-[2-[2-(4-chlorophenoxy)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The canonical SMILES for methyl 2-[2-[2-(4-chlorophenoxy)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate is COC(=O)CC1c2cc(OC)c(OC)cc2CCN1C(=O)COc1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[2-[2-(4-chlorophenoxy)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The InChIKey is ABAMUDAFWDAALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO6/c1-27-19-10-14-8-9-24(21(25)13-30-16-6-4-15(23)5-7-16)18(12-22(26)29-3)17(14)11-20(19)28-2/h4-7,10-11,18H,8-9,12-13H2,1-3H3.
What are the key properties of methyl 2-[2-[2-(4-chlorophenoxy)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
methyl 2-[2-[2-(4-chlorophenoxy)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 433.89 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-(4-chlorophenoxy)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 42895685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).