[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

C38H44N2O7 — CID 102574672

IUPAC[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
SMILESCOc1ccc(CO)cc1Oc1ccc(C[C@H]2c3cc(Oc4c5c(cc(OC)c4OC)CCN(C)C5)c(OC)cc3CCN2C)cc1
InChIInChI=1S/C38H44N2O7/c1-39-15-13-27-20-36(44-5)38(45-6)37(30(27)22-39)47-35-21-29-26(19-33(35)43-4)14-16-40(2)31(29)17-24-7-10-28(11-8-24)46-34-18-25(23-41)9-12-32(34)42-3/h7-12,18-21,31,41H,13-17,22-23H2,1-6H3/t31-/m0/s1
InChIKeyAQIUZDKRHTYVRC-HKBQPEDESA-N
MW640.78 g/mol
LogP6.56
Rot. Bonds11

About [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

[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 (PubChem CID 102574672) has the molecular formula C38H44N2O7 and a molecular weight of 640.78 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID102574672
Molecular FormulaC38H44N2O7
Molecular Weight640.78 g/mol
Exact Mass640.31
IUPAC Name[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
SMILESCOc1ccc(CO)cc1Oc1ccc(C[C@H]2c3cc(Oc4c5c(cc(OC)c4OC)CCN(C)C5)c(OC)cc3CCN2C)cc1
InChIInChI=1S/C38H44N2O7/c1-39-15-13-27-20-36(44-5)38(45-6)37(30(27)22-39)47-35-21-29-26(19-33(35)43-4)14-16-40(2)31(29)17-24-7-10-28(11-8-24)46-34-18-25(23-41)9-12-32(34)42-3/h7-12,18-21,31,41H,13-17,22-23H2,1-6H3/t31-/m0/s1
InChIKeyAQIUZDKRHTYVRC-HKBQPEDESA-N
XLogP6.56
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.78
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [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 with MolForge

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Launch Full Analysis

Related Compounds

(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
(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
(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
1-[[4-[2-hydroxy-5-(hydroxymethyl)phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
CID 163034539
(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
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-[[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
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)-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
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
(6aS)-8-[4-[[(1S)-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]quinoline
CID 102402055

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1ccc(CO)cc1Oc1ccc(C[C@H]2c3cc(Oc4c5c(cc(OC)c4OC)CCN(C)C5)c(OC)cc3CCN2C)cc1.
What is the InChIKey of [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?
The InChIKey is AQIUZDKRHTYVRC-HKBQPEDESA-N. The full InChI is InChI=1S/C38H44N2O7/c1-39-15-13-27-20-36(44-5)38(45-6)37(30(27)22-39)47-35-21-29-26(19-33(35)43-4)14-16-40(2)31(29)17-24-7-10-28(11-8-24)46-34-18-25(23-41)9-12-32(34)42-3/h7-12,18-21,31,41H,13-17,22-23H2,1-6H3/t31-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 640.78 g/mol, XLogP of 6.56, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 102574672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).