4-bromo-2-methoxy-5-[[(1S)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenol

C18H20BrNO3 — CID 118001193

IUPAC4-bromo-2-methoxy-5-[[(1S)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenol
SMILESCOc1ccc2c(c1)CCN[C@H]2Cc1cc(O)c(OC)cc1Br
InChIInChI=1S/C18H20BrNO3/c1-22-13-3-4-14-11(7-13)5-6-20-16(14)8-12-9-17(21)18(23-2)10-15(12)19/h3-4,7,9-10,16,20-21H,5-6,8H2,1-2H3/t16-/m0/s1
InChIKeyANYRPNMJKRRFGD-INIZCTEOSA-N
MW378.27 g/mol
LogP3.60
Rot. Bonds4

About 4-bromo-2-methoxy-5-[[(1S)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenol

4-bromo-2-methoxy-5-[[(1S)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenol (PubChem CID 118001193) has the molecular formula C18H20BrNO3 and a molecular weight of 378.27 g/mol. Its IUPAC name is 4-bromo-2-methoxy-5-[[(1S)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-methoxy-5-[[(1S)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenol
PubChem CID118001193
Molecular FormulaC18H20BrNO3
Molecular Weight378.27 g/mol
Exact Mass377.06
IUPAC Name4-bromo-2-methoxy-5-[[(1S)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenol
SMILESCOc1ccc2c(c1)CCN[C@H]2Cc1cc(O)c(OC)cc1Br
InChIInChI=1S/C18H20BrNO3/c1-22-13-3-4-14-11(7-13)5-6-20-16(14)8-12-9-17(21)18(23-2)10-15(12)19/h3-4,7,9-10,16,20-21H,5-6,8H2,1-2H3/t16-/m0/s1
InChIKeyANYRPNMJKRRFGD-INIZCTEOSA-N
XLogP3.60
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-bromo-2-methoxy-5-[[(1S)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenol with MolForge

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Related Compounds

1-[(2-bromo-5-methoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 14116524
(1R)-7-methoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 7055406
1-[(2-bromo-5-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 65325379
4-[[(1S)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenol
CID 96977662
6-methoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 143954648
1-[(2-bromo-4,5-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide
CID 171370606
1-[(3,5-dimethylphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 106777888
[2-methoxy-5-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenyl] acetate
CID 53348424
2-methoxy-5-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenol;2-methoxy-5-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenol
CID 158156026
1-[(2,3-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 46842613
1-(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 83365715
7-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine
CID 123330032

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methoxy-5-[[(1S)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenol?
The IUPAC name of 4-bromo-2-methoxy-5-[[(1S)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenol (CID 118001193) is 4-bromo-2-methoxy-5-[[(1S)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenol.
What is the SMILES notation for 4-bromo-2-methoxy-5-[[(1S)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenol?
The canonical SMILES for 4-bromo-2-methoxy-5-[[(1S)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenol is COc1ccc2c(c1)CCN[C@H]2Cc1cc(O)c(OC)cc1Br.
What is the InChIKey of 4-bromo-2-methoxy-5-[[(1S)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenol?
The InChIKey is ANYRPNMJKRRFGD-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20BrNO3/c1-22-13-3-4-14-11(7-13)5-6-20-16(14)8-12-9-17(21)18(23-2)10-15(12)19/h3-4,7,9-10,16,20-21H,5-6,8H2,1-2H3/t16-/m0/s1.
What are the key properties of 4-bromo-2-methoxy-5-[[(1S)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenol?
4-bromo-2-methoxy-5-[[(1S)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenol has a molecular weight of 378.27 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methoxy-5-[[(1S)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenol is sourced from PubChem (CID 118001193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).