5-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-2-methoxyphenol

C20H25NO4 — CID 672700

IUPAC5-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-2-methoxyphenol
SMILESCCOc1cc2c(cc1OCC)[C@H](c1ccc(OC)c(O)c1)NCC2
InChIInChI=1S/C20H25NO4/c1-4-24-18-11-13-8-9-21-20(15(13)12-19(18)25-5-2)14-6-7-17(23-3)16(22)10-14/h6-7,10-12,20-22H,4-5,8-9H2,1-3H3/t20-/m0/s1
InChIKeyPHEFTDKXUGQZBE-FQEVSTJZSA-N
MW343.42 g/mol
LogP3.43
Rot. Bonds6

About 5-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-2-methoxyphenol

5-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-2-methoxyphenol (PubChem CID 672700) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is 5-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-2-methoxyphenol.

Molecular Properties

Compound Name5-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-2-methoxyphenol
PubChem CID672700
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name5-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-2-methoxyphenol
SMILESCCOc1cc2c(cc1OCC)[C@H](c1ccc(OC)c(O)c1)NCC2
InChIInChI=1S/C20H25NO4/c1-4-24-18-11-13-8-9-21-20(15(13)12-19(18)25-5-2)14-6-7-17(23-3)16(22)10-14/h6-7,10-12,20-22H,4-5,8-9H2,1-3H3/t20-/m0/s1
InChIKeyPHEFTDKXUGQZBE-FQEVSTJZSA-N
XLogP3.43
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-2-methoxyphenol with MolForge

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Related Compounds

4-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-2-methoxyphenol
CID 672690
6-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-7-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 4318685
1-(3,4-dimethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3351200
(1S)-1-(3,4-dimethoxyphenyl)-6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 729177
6,7-diethoxy-1-(3-fluoro-4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 4530162
6,7-diethoxy-1-(4-fluoro-3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 4662563
1-(3-tert-butyl-4-methoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3931167
(1S)-1-(3,4-dimethylphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
CID 672749
1-(4-bromophenyl)-7-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 5105093
1-(4-chlorophenyl)-6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline;hydrochloride
CID 90485258
(2R)-2-[4-[(1R)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-2-methoxyphenoxy]propanoic acid
CID 1273069
6,7-diethoxy-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline
CID 5178474

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-2-methoxyphenol?
The IUPAC name of 5-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-2-methoxyphenol (CID 672700) is 5-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-2-methoxyphenol.
What is the SMILES notation for 5-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-2-methoxyphenol?
The canonical SMILES for 5-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-2-methoxyphenol is CCOc1cc2c(cc1OCC)[C@H](c1ccc(OC)c(O)c1)NCC2.
What is the InChIKey of 5-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-2-methoxyphenol?
The InChIKey is PHEFTDKXUGQZBE-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H25NO4/c1-4-24-18-11-13-8-9-21-20(15(13)12-19(18)25-5-2)14-6-7-17(23-3)16(22)10-14/h6-7,10-12,20-22H,4-5,8-9H2,1-3H3/t20-/m0/s1.
What are the key properties of 5-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-2-methoxyphenol?
5-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-2-methoxyphenol has a molecular weight of 343.42 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-2-methoxyphenol is sourced from PubChem (CID 672700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).