[2-methoxy-5-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenyl] acetate

C20H23NO4 — CID 53348424

IUPAC[2-methoxy-5-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenyl] acetate
SMILESCOc1ccc2c(c1)CCNC2Cc1ccc(OC)c(OC(C)=O)c1
InChIInChI=1S/C20H23NO4/c1-13(22)25-20-11-14(4-7-19(20)24-3)10-18-17-6-5-16(23-2)12-15(17)8-9-21-18/h4-7,11-12,18,21H,8-10H2,1-3H3
InChIKeyYREVMRFENWQHGZ-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.06
Rot. Bonds5

About [2-methoxy-5-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenyl] acetate

[2-methoxy-5-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenyl] acetate (PubChem CID 53348424) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is [2-methoxy-5-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenyl] acetate.

Molecular Properties

Compound Name[2-methoxy-5-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenyl] acetate
PubChem CID53348424
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name[2-methoxy-5-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenyl] acetate
SMILESCOc1ccc2c(c1)CCNC2Cc1ccc(OC)c(OC(C)=O)c1
InChIInChI=1S/C20H23NO4/c1-13(22)25-20-11-14(4-7-19(20)24-3)10-18-17-6-5-16(23-2)12-15(17)8-9-21-18/h4-7,11-12,18,21H,8-10H2,1-3H3
InChIKeyYREVMRFENWQHGZ-UHFFFAOYSA-N
XLogP3.06
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

6-methoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 143954648
4-[[(1S)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenol
CID 96977662
(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 688594
1-[(3,5-dimethylphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 106777888
(1S)-6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 10969027
6,7-dimethoxy-1-[(3-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 22643314
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
(1R)-7-methoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 7055406
4-bromo-2-methoxy-5-[[(1S)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenol
CID 118001193
5-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-2-methoxyphenol;hydrochloride
CID 2752280
2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-one
CID 83841846
6-[(3,4-dimethoxyphenyl)methyl]-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline
CID 22643361

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenyl] acetate?
The IUPAC name of [2-methoxy-5-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenyl] acetate (CID 53348424) is [2-methoxy-5-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenyl] acetate.
What is the SMILES notation for [2-methoxy-5-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenyl] acetate?
The canonical SMILES for [2-methoxy-5-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenyl] acetate is COc1ccc2c(c1)CCNC2Cc1ccc(OC)c(OC(C)=O)c1.
What is the InChIKey of [2-methoxy-5-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenyl] acetate?
The InChIKey is YREVMRFENWQHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-13(22)25-20-11-14(4-7-19(20)24-3)10-18-17-6-5-16(23-2)12-15(17)8-9-21-18/h4-7,11-12,18,21H,8-10H2,1-3H3.
What are the key properties of [2-methoxy-5-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenyl] acetate?
[2-methoxy-5-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenyl] acetate has a molecular weight of 341.41 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenyl] acetate is sourced from PubChem (CID 53348424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).