1-[[4-[2-hydroxy-5-(hydroxymethyl)phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol

C25H27NO5 — CID 163034539

IUPAC1-[[4-[2-hydroxy-5-(hydroxymethyl)phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
SMILESCOc1cc2c(cc1O)C(Cc1ccc(Oc3cc(CO)ccc3O)cc1)N(C)CC2
InChIInChI=1S/C25H27NO5/c1-26-10-9-18-13-24(30-2)23(29)14-20(18)21(26)11-16-3-6-19(7-4-16)31-25-12-17(15-27)5-8-22(25)28/h3-8,12-14,21,27-29H,9-11,15H2,1-2H3
InChIKeySPAVXPIRHUDLJN-UHFFFAOYSA-N
MW421.49 g/mol
LogP4.16
Rot. Bonds6

About 1-[[4-[2-hydroxy-5-(hydroxymethyl)phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol

1-[[4-[2-hydroxy-5-(hydroxymethyl)phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol (PubChem CID 163034539) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is 1-[[4-[2-hydroxy-5-(hydroxymethyl)phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol.

Molecular Properties

Compound Name1-[[4-[2-hydroxy-5-(hydroxymethyl)phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
PubChem CID163034539
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Name1-[[4-[2-hydroxy-5-(hydroxymethyl)phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
SMILESCOc1cc2c(cc1O)C(Cc1ccc(Oc3cc(CO)ccc3O)cc1)N(C)CC2
InChIInChI=1S/C25H27NO5/c1-26-10-9-18-13-24(30-2)23(29)14-20(18)21(26)11-16-3-6-19(7-4-16)31-25-12-17(15-27)5-8-22(25)28/h3-8,12-14,21,27-29H,9-11,15H2,1-2H3
InChIKeySPAVXPIRHUDLJN-UHFFFAOYSA-N
XLogP4.16
TPSA82.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[[4-[2-hydroxy-5-(hydroxymethyl)phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol with MolForge

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Related Compounds

(1R)-1-[[4-[5-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-hydroxyphenoxy]phenyl]methyl]-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol
CID 5316322
(1R)-1-[[4-[5-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-hydroxyphenoxy]phenyl]methyl]-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol
CID 163093188
1-[[4-[2-hydroxy-5-[(6-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]phenyl]methyl]-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol
CID 78384735
(1S)-1-[[4-[5-[[(1R)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
CID 10031670
4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[4-[[(1R)-6-ethoxy-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]phenol
CID 138744251
(1S)-1-[[4-[3-[4-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 132821036
4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[5-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-hydroxyphenyl]phenol
CID 102154059
(6aR)-9-[4-[[(1S)-6-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-2-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,10-diol
CID 102145309
1-[[3-[2-[(7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-4,5-dimethoxyphenoxy]-4-methoxyphenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
CID 162952977
[3-[4-[[(1S)-7-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-methoxyphenyl]methanol
CID 102574672
(1R)-1-[[4-hydroxy-3-[[(7R,8S)-3-methoxy-8-[(4-methoxyphenyl)methyl]-7,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]oxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
CID 162995372
(1S)-1-[[4-[5-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-5-ol
CID 102402634

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-hydroxy-5-(hydroxymethyl)phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol?
The IUPAC name of 1-[[4-[2-hydroxy-5-(hydroxymethyl)phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol (CID 163034539) is 1-[[4-[2-hydroxy-5-(hydroxymethyl)phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol.
What is the SMILES notation for 1-[[4-[2-hydroxy-5-(hydroxymethyl)phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol?
The canonical SMILES for 1-[[4-[2-hydroxy-5-(hydroxymethyl)phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol is COc1cc2c(cc1O)C(Cc1ccc(Oc3cc(CO)ccc3O)cc1)N(C)CC2.
What is the InChIKey of 1-[[4-[2-hydroxy-5-(hydroxymethyl)phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol?
The InChIKey is SPAVXPIRHUDLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5/c1-26-10-9-18-13-24(30-2)23(29)14-20(18)21(26)11-16-3-6-19(7-4-16)31-25-12-17(15-27)5-8-22(25)28/h3-8,12-14,21,27-29H,9-11,15H2,1-2H3.
What are the key properties of 1-[[4-[2-hydroxy-5-(hydroxymethyl)phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol?
1-[[4-[2-hydroxy-5-(hydroxymethyl)phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol has a molecular weight of 421.49 g/mol, XLogP of 4.16, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-hydroxy-5-(hydroxymethyl)phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol is sourced from PubChem (CID 163034539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).