(2R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2,5-dimethoxyphenyl)methoxy]propan-2-ol

C23H31NO6 — CID 42588358

IUPAC(2R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2,5-dimethoxyphenyl)methoxy]propan-2-ol
SMILESCOc1ccc(OC)c(COC[C@H](O)CN2CCc3cc(OC)c(OC)cc3C2)c1
InChIInChI=1S/C23H31NO6/c1-26-20-5-6-21(27-2)18(9-20)14-30-15-19(25)13-24-8-7-16-10-22(28-3)23(29-4)11-17(16)12-24/h5-6,9-11,19,25H,7-8,12-15H2,1-4H3/t19-/m1/s1
InChIKeyLXWIQDALDDOVDN-LJQANCHMSA-N
MW417.50 g/mol
LogP2.66
Rot. Bonds10

About (2R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2,5-dimethoxyphenyl)methoxy]propan-2-ol

(2R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2,5-dimethoxyphenyl)methoxy]propan-2-ol (PubChem CID 42588358) has the molecular formula C23H31NO6 and a molecular weight of 417.50 g/mol. Its IUPAC name is (2R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2,5-dimethoxyphenyl)methoxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2,5-dimethoxyphenyl)methoxy]propan-2-ol
PubChem CID42588358
Molecular FormulaC23H31NO6
Molecular Weight417.50 g/mol
Exact Mass417.22
IUPAC Name(2R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2,5-dimethoxyphenyl)methoxy]propan-2-ol
SMILESCOc1ccc(OC)c(COC[C@H](O)CN2CCc3cc(OC)c(OC)cc3C2)c1
InChIInChI=1S/C23H31NO6/c1-26-20-5-6-21(27-2)18(9-20)14-30-15-19(25)13-24-8-7-16-10-22(28-3)23(29-4)11-17(16)12-24/h5-6,9-11,19,25H,7-8,12-15H2,1-4H3/t19-/m1/s1
InChIKeyLXWIQDALDDOVDN-LJQANCHMSA-N
XLogP2.66
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-1-(azepan-1-yl)-3-[(2,5-dimethoxyphenyl)methoxy]propan-2-ol
CID 42588345
(2R)-1-[(2,5-dimethoxyphenyl)methoxy]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-2-ol
CID 98446984
(2R)-1-[(2,5-dimethoxyphenyl)methoxy]-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-2-ol
CID 42588329
(2R)-1-(4-benzylpiperidin-1-yl)-3-[(2,5-dimethoxyphenyl)methoxy]propan-2-ol
CID 42588343
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol
CID 60885340
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methylbutan-2-yloxy)propan-2-ol;hydrochloride
CID 16958216
1-[(2R)-3-[(2,5-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-2,2,6,6-tetramethylpiperidin-4-ol
CID 42564066
[2-[(2,5-dimethoxyphenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-6-yl] sulfamate
CID 73212908
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 14660144
1-(4-ethyl-1,4-diazepan-1-yl)-3-[(2-methoxyphenyl)methoxy]propan-2-ol
CID 111102960
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 40840925
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 40840923

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2,5-dimethoxyphenyl)methoxy]propan-2-ol?
The IUPAC name of (2R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2,5-dimethoxyphenyl)methoxy]propan-2-ol (CID 42588358) is (2R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2,5-dimethoxyphenyl)methoxy]propan-2-ol.
What is the SMILES notation for (2R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2,5-dimethoxyphenyl)methoxy]propan-2-ol?
The canonical SMILES for (2R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2,5-dimethoxyphenyl)methoxy]propan-2-ol is COc1ccc(OC)c(COC[C@H](O)CN2CCc3cc(OC)c(OC)cc3C2)c1.
What is the InChIKey of (2R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2,5-dimethoxyphenyl)methoxy]propan-2-ol?
The InChIKey is LXWIQDALDDOVDN-LJQANCHMSA-N. The full InChI is InChI=1S/C23H31NO6/c1-26-20-5-6-21(27-2)18(9-20)14-30-15-19(25)13-24-8-7-16-10-22(28-3)23(29-4)11-17(16)12-24/h5-6,9-11,19,25H,7-8,12-15H2,1-4H3/t19-/m1/s1.
What are the key properties of (2R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2,5-dimethoxyphenyl)methoxy]propan-2-ol?
(2R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2,5-dimethoxyphenyl)methoxy]propan-2-ol has a molecular weight of 417.50 g/mol, XLogP of 2.66, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2,5-dimethoxyphenyl)methoxy]propan-2-ol is sourced from PubChem (CID 42588358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).