methyl 4-[(2R)-3-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropoxy]benzoate

C28H31NO6 — CID 124721342

IUPACmethyl 4-[(2R)-3-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropoxy]benzoate
SMILESCOC(=O)c1ccc(OC[C@H](O)CN2CCc3cc(OC)c(OC)cc3[C@H]2c2ccccc2)cc1
InChIInChI=1S/C28H31NO6/c1-32-25-15-21-13-14-29(27(19-7-5-4-6-8-19)24(21)16-26(25)33-2)17-22(30)18-35-23-11-9-20(10-12-23)28(31)34-3/h4-12,15-16,22,27,30H,13-14,17-18H2,1-3H3/t22-,27-/m1/s1
InChIKeyABROOOZQBGVEKG-AJTFRIOCSA-N
MW477.56 g/mol
LogP3.88
Rot. Bonds9

About methyl 4-[(2R)-3-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropoxy]benzoate

methyl 4-[(2R)-3-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropoxy]benzoate (PubChem CID 124721342) has the molecular formula C28H31NO6 and a molecular weight of 477.56 g/mol. Its IUPAC name is methyl 4-[(2R)-3-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2R)-3-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropoxy]benzoate
PubChem CID124721342
Molecular FormulaC28H31NO6
Molecular Weight477.56 g/mol
Exact Mass477.22
IUPAC Namemethyl 4-[(2R)-3-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropoxy]benzoate
SMILESCOC(=O)c1ccc(OC[C@H](O)CN2CCc3cc(OC)c(OC)cc3[C@H]2c2ccccc2)cc1
InChIInChI=1S/C28H31NO6/c1-32-25-15-21-13-14-29(27(19-7-5-4-6-8-19)24(21)16-26(25)33-2)17-22(30)18-35-23-11-9-20(10-12-23)28(31)34-3/h4-12,15-16,22,27,30H,13-14,17-18H2,1-3H3/t22-,27-/m1/s1
InChIKeyABROOOZQBGVEKG-AJTFRIOCSA-N
XLogP3.88
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[(2R)-3-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropoxy]benzoate with MolForge

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Launch Full Analysis

Related Compounds

(1R)-2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylethanol
CID 40758909
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,4-dimethoxyphenyl)sulfanylpropan-2-ol
CID 70694794
2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 51434142
[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethoxyphenyl)methanone
CID 1306322
(2S)-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 166010560
2-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 4711763
2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(ethylcarbamoyl)acetamide
CID 9288622
N-(cyclopropylcarbamoyl)-2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 9288643
1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone
CID 2442879
1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone
CID 2442883
8-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)octanoic acid
CID 22662976
(1S)-2-benzyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline
CID 25389894

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R)-3-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropoxy]benzoate?
The IUPAC name of methyl 4-[(2R)-3-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropoxy]benzoate (CID 124721342) is methyl 4-[(2R)-3-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropoxy]benzoate.
What is the SMILES notation for methyl 4-[(2R)-3-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropoxy]benzoate?
The canonical SMILES for methyl 4-[(2R)-3-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropoxy]benzoate is COC(=O)c1ccc(OC[C@H](O)CN2CCc3cc(OC)c(OC)cc3[C@H]2c2ccccc2)cc1.
What is the InChIKey of methyl 4-[(2R)-3-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropoxy]benzoate?
The InChIKey is ABROOOZQBGVEKG-AJTFRIOCSA-N. The full InChI is InChI=1S/C28H31NO6/c1-32-25-15-21-13-14-29(27(19-7-5-4-6-8-19)24(21)16-26(25)33-2)17-22(30)18-35-23-11-9-20(10-12-23)28(31)34-3/h4-12,15-16,22,27,30H,13-14,17-18H2,1-3H3/t22-,27-/m1/s1.
What are the key properties of methyl 4-[(2R)-3-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropoxy]benzoate?
methyl 4-[(2R)-3-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropoxy]benzoate has a molecular weight of 477.56 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R)-3-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropoxy]benzoate is sourced from PubChem (CID 124721342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).