methyl 2-[(1R)-2-(2,5-dimethoxyphenyl)sulfonyl-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate

C24H31NO8S — CID 92705043

IUPACmethyl 2-[(1R)-2-(2,5-dimethoxyphenyl)sulfonyl-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCCOc1cc2c(cc1OCC)[C@@H](CC(=O)OC)N(S(=O)(=O)c1cc(OC)ccc1OC)CC2
InChIInChI=1S/C24H31NO8S/c1-6-32-21-12-16-10-11-25(19(15-24(26)31-5)18(16)14-22(21)33-7-2)34(27,28)23-13-17(29-3)8-9-20(23)30-4/h8-9,12-14,19H,6-7,10-11,15H2,1-5H3/t19-/m1/s1
InChIKeyHMDOWQUGHZAZGH-LJQANCHMSA-N
MW493.58 g/mol
LogP3.35
Rot. Bonds10

About methyl 2-[(1R)-2-(2,5-dimethoxyphenyl)sulfonyl-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate

methyl 2-[(1R)-2-(2,5-dimethoxyphenyl)sulfonyl-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 92705043) has the molecular formula C24H31NO8S and a molecular weight of 493.58 g/mol. Its IUPAC name is methyl 2-[(1R)-2-(2,5-dimethoxyphenyl)sulfonyl-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R)-2-(2,5-dimethoxyphenyl)sulfonyl-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
PubChem CID92705043
Molecular FormulaC24H31NO8S
Molecular Weight493.58 g/mol
Exact Mass493.18
IUPAC Namemethyl 2-[(1R)-2-(2,5-dimethoxyphenyl)sulfonyl-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCCOc1cc2c(cc1OCC)[C@@H](CC(=O)OC)N(S(=O)(=O)c1cc(OC)ccc1OC)CC2
InChIInChI=1S/C24H31NO8S/c1-6-32-21-12-16-10-11-25(19(15-24(26)31-5)18(16)14-22(21)33-7-2)34(27,28)23-13-17(29-3)8-9-20(23)30-4/h8-9,12-14,19H,6-7,10-11,15H2,1-5H3/t19-/m1/s1
InChIKeyHMDOWQUGHZAZGH-LJQANCHMSA-N
XLogP3.35
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.58
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(1R)-2-(2,5-dimethoxyphenyl)sulfonyl-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate with MolForge

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Related Compounds

methyl 2-[2-(2,5-dimethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 46274604
methyl 2-[(1S)-6,7-diethoxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 92705030
methyl 2-[(1R)-2-(4-ethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 29220387
methyl 2-[(1S)-2-(3,4-dimethylphenyl)sulfonyl-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 92705038
ethyl 2-[(1R)-2-(2,5-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 92706150
2-[(1R)-6,7-diethoxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 92711506
methyl 2-[(1S)-6,7-diethoxy-2-(4-propan-2-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 92716011
methyl 2-[(1S)-2-(2-bromophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 26942448
methyl 2-[(1R)-2-(2-fluorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 29220373
ethyl 2-[2-(2,4-dimethylphenyl)sulfonyl-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 46276464
methyl 2-[(1S)-6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 7063225
methyl 2-[2-(4-fluorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 42999413

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R)-2-(2,5-dimethoxyphenyl)sulfonyl-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The IUPAC name of methyl 2-[(1R)-2-(2,5-dimethoxyphenyl)sulfonyl-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 92705043) is methyl 2-[(1R)-2-(2,5-dimethoxyphenyl)sulfonyl-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1R)-2-(2,5-dimethoxyphenyl)sulfonyl-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The canonical SMILES for methyl 2-[(1R)-2-(2,5-dimethoxyphenyl)sulfonyl-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate is CCOc1cc2c(cc1OCC)[C@@H](CC(=O)OC)N(S(=O)(=O)c1cc(OC)ccc1OC)CC2.
What is the InChIKey of methyl 2-[(1R)-2-(2,5-dimethoxyphenyl)sulfonyl-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The InChIKey is HMDOWQUGHZAZGH-LJQANCHMSA-N. The full InChI is InChI=1S/C24H31NO8S/c1-6-32-21-12-16-10-11-25(19(15-24(26)31-5)18(16)14-22(21)33-7-2)34(27,28)23-13-17(29-3)8-9-20(23)30-4/h8-9,12-14,19H,6-7,10-11,15H2,1-5H3/t19-/m1/s1.
What are the key properties of methyl 2-[(1R)-2-(2,5-dimethoxyphenyl)sulfonyl-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
methyl 2-[(1R)-2-(2,5-dimethoxyphenyl)sulfonyl-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 493.58 g/mol, XLogP of 3.35, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R)-2-(2,5-dimethoxyphenyl)sulfonyl-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 92705043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).