(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-(trideuteriomethyl)-3,4-dihydro-1H-isoquinoline

C21H27NO4 — CID 171394806

IUPAC(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-(trideuteriomethyl)-3,4-dihydro-1H-isoquinoline
SMILES[2H]C([2H])([2H])N1CCc2cc(OC)c(OC)cc2[C@@H]1Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3/t17-/m0/s1/i1D3
InChIKeyKGPAYJZAMGEDIQ-DBHFXHLNSA-N
MW360.47 g/mol
LogP3.49
Rot. Bonds7

About (1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-(trideuteriomethyl)-3,4-dihydro-1H-isoquinoline

(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-(trideuteriomethyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 171394806) has the molecular formula C21H27NO4 and a molecular weight of 360.47 g/mol. Its IUPAC name is (1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-(trideuteriomethyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-(trideuteriomethyl)-3,4-dihydro-1H-isoquinoline
PubChem CID171394806
Molecular FormulaC21H27NO4
Molecular Weight360.47 g/mol
Exact Mass360.21
IUPAC Name(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-(trideuteriomethyl)-3,4-dihydro-1H-isoquinoline
SMILES[2H]C([2H])([2H])N1CCc2cc(OC)c(OC)cc2[C@@H]1Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3/t17-/m0/s1/i1D3
InChIKeyKGPAYJZAMGEDIQ-DBHFXHLNSA-N
XLogP3.49
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.47
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
1-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 3100778
(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-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 56683488
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
1-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 10430189
3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-ol
CID 126591841
(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
(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
4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-methoxyphenol;2,2,2-trifluoroacetic acid
CID 11561591
(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
1-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol;2,2,2-trifluoroacetic acid
CID 11561590

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-(trideuteriomethyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-(trideuteriomethyl)-3,4-dihydro-1H-isoquinoline (CID 171394806) is (1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-(trideuteriomethyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-(trideuteriomethyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-(trideuteriomethyl)-3,4-dihydro-1H-isoquinoline is [2H]C([2H])([2H])N1CCc2cc(OC)c(OC)cc2[C@@H]1Cc1ccc(OC)c(OC)c1.
What is the InChIKey of (1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-(trideuteriomethyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is KGPAYJZAMGEDIQ-DBHFXHLNSA-N. The full InChI is InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3/t17-/m0/s1/i1D3.
What are the key properties of (1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-(trideuteriomethyl)-3,4-dihydro-1H-isoquinoline?
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-(trideuteriomethyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 360.47 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-(trideuteriomethyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 171394806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).