(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

C39H46N2O7 — CID 102402634

IUPAC(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
SMILESCOc1cc2c(cc1OC)[C@H](Cc1ccc(OC)c(Oc3ccc(C[C@H]4c5cc(OC)c(OC)c(O)c5CCN4C)cc3)c1)N(C)CC2
InChIInChI=1S/C39H46N2O7/c1-40-16-14-26-21-34(44-4)35(45-5)22-29(26)31(40)19-25-10-13-33(43-3)36(20-25)48-27-11-8-24(9-12-27)18-32-30-23-37(46-6)39(47-7)38(42)28(30)15-17-41(32)2/h8-13,20-23,31-32,42H,14-19H2,1-7H3/t31-,32-/m0/s1
InChIKeyDOQVBICOHATKLX-ACHIHNKUSA-N
MW654.80 g/mol
LogP6.77
Rot. Bonds11

About (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

(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 (PubChem CID 102402634) has the molecular formula C39H46N2O7 and a molecular weight of 654.80 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102402634
Molecular FormulaC39H46N2O7
Molecular Weight654.80 g/mol
Exact Mass654.33
IUPAC Name(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
SMILESCOc1cc2c(cc1OC)[C@H](Cc1ccc(OC)c(Oc3ccc(C[C@H]4c5cc(OC)c(OC)c(O)c5CCN4C)cc3)c1)N(C)CC2
InChIInChI=1S/C39H46N2O7/c1-40-16-14-26-21-34(44-4)35(45-5)22-29(26)31(40)19-25-10-13-33(43-3)36(20-25)48-27-11-8-24(9-12-27)18-32-30-23-37(46-6)39(47-7)38(42)28(30)15-17-41(32)2/h8-13,20-23,31-32,42H,14-19H2,1-7H3/t31-,32-/m0/s1
InChIKeyDOQVBICOHATKLX-ACHIHNKUSA-N
XLogP6.77
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.80
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
(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
7-[5-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2,3-dimethoxyphenoxy]-1-[(3,4-dimethoxyphenyl)methyl]-5,6-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 162917939
(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
(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
8-[4-[(5-hydroxy-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol
CID 85237477
[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
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
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
(1R)-1-[[3-[4-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenoxy]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 44584677
(1S)-6,7-dimethoxy-1-[[4-methoxy-3-[4-[[(1S)-6-methoxy-2,7-dimethyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]phenyl]methyl]-2,8-dimethyl-3,4-dihydro-1H-isoquinoline
CID 90348372
(1R)-6,7-dimethoxy-1-[[3-[[(1S)-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-4-phenylmethoxyphenyl]methyl]-2-methyl-3,4-dihydro-1H-isoquinoline
CID 71531017

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc2c(cc1OC)[C@H](Cc1ccc(OC)c(Oc3ccc(C[C@H]4c5cc(OC)c(OC)c(O)c5CCN4C)cc3)c1)N(C)CC2.
What is the InChIKey of (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?
The InChIKey is DOQVBICOHATKLX-ACHIHNKUSA-N. The full InChI is InChI=1S/C39H46N2O7/c1-40-16-14-26-21-34(44-4)35(45-5)22-29(26)31(40)19-25-10-13-33(43-3)36(20-25)48-27-11-8-24(9-12-27)18-32-30-23-37(46-6)39(47-7)38(42)28(30)15-17-41(32)2/h8-13,20-23,31-32,42H,14-19H2,1-7H3/t31-,32-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 654.80 g/mol, XLogP of 6.77, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102402634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).