(1R)-6,7-diethoxy-1-(4-ethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline

C21H27NO3 — CID 672677

IUPAC(1R)-6,7-diethoxy-1-(4-ethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
SMILESCCOc1ccc([C@H]2NCCc3cc(OCC)c(OCC)cc32)cc1
InChIInChI=1S/C21H27NO3/c1-4-23-17-9-7-15(8-10-17)21-18-14-20(25-6-3)19(24-5-2)13-16(18)11-12-22-21/h7-10,13-14,21-22H,4-6,11-12H2,1-3H3/t21-/m1/s1
InChIKeyBITGIXSXFHMOBA-OAQYLSRUSA-N
MW341.45 g/mol
LogP4.12
Rot. Bonds7

About (1R)-6,7-diethoxy-1-(4-ethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline

(1R)-6,7-diethoxy-1-(4-ethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline (PubChem CID 672677) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is (1R)-6,7-diethoxy-1-(4-ethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name(1R)-6,7-diethoxy-1-(4-ethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
PubChem CID672677
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name(1R)-6,7-diethoxy-1-(4-ethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
SMILESCCOc1ccc([C@H]2NCCc3cc(OCC)c(OCC)cc32)cc1
InChIInChI=1S/C21H27NO3/c1-4-23-17-9-7-15(8-10-17)21-18-14-20(25-6-3)19(24-5-2)13-16(18)11-12-22-21/h7-10,13-14,21-22H,4-6,11-12H2,1-3H3/t21-/m1/s1
InChIKeyBITGIXSXFHMOBA-OAQYLSRUSA-N
XLogP4.12
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R)-6,7-diethoxy-1-(4-ethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline with MolForge

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Related Compounds

(1R)-6,7-diethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline
CID 672733
(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
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
1-(4-chlorophenyl)-6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline;hydrochloride
CID 90485258
4-[(1S)-6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N,N-dimethylaniline
CID 728889
6,7-diethoxy-1-(4-fluoro-3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 4662563
1-(3-butoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
CID 4008322
7-ethoxy-6-methoxy-1-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline
CID 3261265
6,7-diethoxy-1-(3-fluoro-4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 4530162

Frequently Asked Questions

What is the IUPAC name of (1R)-6,7-diethoxy-1-(4-ethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of (1R)-6,7-diethoxy-1-(4-ethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline (CID 672677) is (1R)-6,7-diethoxy-1-(4-ethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for (1R)-6,7-diethoxy-1-(4-ethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for (1R)-6,7-diethoxy-1-(4-ethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline is CCOc1ccc([C@H]2NCCc3cc(OCC)c(OCC)cc32)cc1.
What is the InChIKey of (1R)-6,7-diethoxy-1-(4-ethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is BITGIXSXFHMOBA-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H27NO3/c1-4-23-17-9-7-15(8-10-17)21-18-14-20(25-6-3)19(24-5-2)13-16(18)11-12-22-21/h7-10,13-14,21-22H,4-6,11-12H2,1-3H3/t21-/m1/s1.
What are the key properties of (1R)-6,7-diethoxy-1-(4-ethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline?
(1R)-6,7-diethoxy-1-(4-ethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 341.45 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-6,7-diethoxy-1-(4-ethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 672677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).