[6-[[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2-methoxy-3-phenylmethoxyphenyl]methanol

C27H31NO5 — CID 156705593

IUPAC[6-[[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2-methoxy-3-phenylmethoxyphenyl]methanol
SMILESCOc1cc2c(cc1OC)[C@H](Cc1ccc(OCc3ccccc3)c(OC)c1CO)NCC2
InChIInChI=1S/C27H31NO5/c1-30-25-14-20-11-12-28-23(21(20)15-26(25)31-2)13-19-9-10-24(27(32-3)22(19)16-29)33-17-18-7-5-4-6-8-18/h4-10,14-15,23,28-29H,11-13,16-17H2,1-3H3/t23-/m0/s1
InChIKeyXQRBKAXHNBNJAR-QHCPKHFHSA-N
MW449.55 g/mol
LogP4.21
Rot. Bonds9

About [6-[[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2-methoxy-3-phenylmethoxyphenyl]methanol

[6-[[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2-methoxy-3-phenylmethoxyphenyl]methanol (PubChem CID 156705593) has the molecular formula C27H31NO5 and a molecular weight of 449.55 g/mol. Its IUPAC name is [6-[[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2-methoxy-3-phenylmethoxyphenyl]methanol.

Molecular Properties

Compound Name[6-[[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2-methoxy-3-phenylmethoxyphenyl]methanol
PubChem CID156705593
Molecular FormulaC27H31NO5
Molecular Weight449.55 g/mol
Exact Mass449.22
IUPAC Name[6-[[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2-methoxy-3-phenylmethoxyphenyl]methanol
SMILESCOc1cc2c(cc1OC)[C@H](Cc1ccc(OCc3ccccc3)c(OC)c1CO)NCC2
InChIInChI=1S/C27H31NO5/c1-30-25-14-20-11-12-28-23(21(20)15-26(25)31-2)13-19-9-10-24(27(32-3)22(19)16-29)33-17-18-7-5-4-6-8-18/h4-10,14-15,23,28-29H,11-13,16-17H2,1-3H3/t23-/m0/s1
InChIKeyXQRBKAXHNBNJAR-QHCPKHFHSA-N
XLogP4.21
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [6-[[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2-methoxy-3-phenylmethoxyphenyl]methanol with MolForge

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Related Compounds

1-[(2,5-dimethoxyphenyl)methyl]-6-methoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 90073381
(1R)-1-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 7157325
7-methoxy-1-[2-(4-methoxy-3-phenylmethoxyphenyl)ethyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 4523184
6,7-dimethoxy-1-(phenylmethoxymethyl)-1,2,3,4-tetrahydroisoquinoline
CID 19610313
(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 688594
1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5,6-dimethoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 42603579
1-(7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-methylidenehexan-2-one
CID 59863269
6-methoxy-7-phenylmethoxy-1-(2-phenylmethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 4026358
6,7-dimethoxy-1-[(3-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 22643314
N-[4-[[6,7-bis(phenylmethoxy)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2-iodophenyl]acetamide
CID 21064785
5-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-2-methoxyphenol;hydrochloride
CID 2752280
(1R)-1-[[2-[2-[2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-4,5-dimethoxyphenyl]ethyl]-4,5-dimethoxyphenyl]methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 102030471

Frequently Asked Questions

What is the IUPAC name of [6-[[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2-methoxy-3-phenylmethoxyphenyl]methanol?
The IUPAC name of [6-[[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2-methoxy-3-phenylmethoxyphenyl]methanol (CID 156705593) is [6-[[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2-methoxy-3-phenylmethoxyphenyl]methanol.
What is the SMILES notation for [6-[[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2-methoxy-3-phenylmethoxyphenyl]methanol?
The canonical SMILES for [6-[[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2-methoxy-3-phenylmethoxyphenyl]methanol is COc1cc2c(cc1OC)[C@H](Cc1ccc(OCc3ccccc3)c(OC)c1CO)NCC2.
What is the InChIKey of [6-[[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2-methoxy-3-phenylmethoxyphenyl]methanol?
The InChIKey is XQRBKAXHNBNJAR-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H31NO5/c1-30-25-14-20-11-12-28-23(21(20)15-26(25)31-2)13-19-9-10-24(27(32-3)22(19)16-29)33-17-18-7-5-4-6-8-18/h4-10,14-15,23,28-29H,11-13,16-17H2,1-3H3/t23-/m0/s1.
What are the key properties of [6-[[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2-methoxy-3-phenylmethoxyphenyl]methanol?
[6-[[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2-methoxy-3-phenylmethoxyphenyl]methanol has a molecular weight of 449.55 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2-methoxy-3-phenylmethoxyphenyl]methanol is sourced from PubChem (CID 156705593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).