(1S)-1-(3,4-dimethoxyphenyl)-6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline

C20H25NO4 — CID 729177

IUPAC(1S)-1-(3,4-dimethoxyphenyl)-6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCCOc1cc2c(cc1OC)[C@H](c1ccc(OC)c(OC)c1)NCC2
InChIInChI=1S/C20H25NO4/c1-5-25-19-10-13-8-9-21-20(15(13)12-18(19)24-4)14-6-7-16(22-2)17(11-14)23-3/h6-7,10-12,20-21H,5,8-9H2,1-4H3/t20-/m0/s1
InChIKeyCDQZOYLAFNWUHE-FQEVSTJZSA-N
MW343.42 g/mol
LogP3.35
Rot. Bonds6

About (1S)-1-(3,4-dimethoxyphenyl)-6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline

(1S)-1-(3,4-dimethoxyphenyl)-6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline (PubChem CID 729177) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is (1S)-1-(3,4-dimethoxyphenyl)-6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name(1S)-1-(3,4-dimethoxyphenyl)-6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline
PubChem CID729177
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name(1S)-1-(3,4-dimethoxyphenyl)-6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCCOc1cc2c(cc1OC)[C@H](c1ccc(OC)c(OC)c1)NCC2
InChIInChI=1S/C20H25NO4/c1-5-25-19-10-13-8-9-21-20(15(13)12-18(19)24-4)14-6-7-16(22-2)17(11-14)23-3/h6-7,10-12,20-21H,5,8-9H2,1-4H3/t20-/m0/s1
InChIKeyCDQZOYLAFNWUHE-FQEVSTJZSA-N
XLogP3.35
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dimethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3351200
6-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-7-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 4318685
6,7-diethoxy-1-(4-fluoro-3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 4662563
6,7-diethoxy-1-(3-fluoro-4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 4530162
4-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-2-methoxyphenol
CID 672690
5-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-2-methoxyphenol
CID 672700
6,7-diethoxy-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline
CID 5178474
1-(4-bromophenyl)-7-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 5105093
1-(3-tert-butyl-4-methoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3931167
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
(1S)-1-(3,4-dimethylphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
CID 672749

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,4-dimethoxyphenyl)-6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of (1S)-1-(3,4-dimethoxyphenyl)-6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline (CID 729177) is (1S)-1-(3,4-dimethoxyphenyl)-6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for (1S)-1-(3,4-dimethoxyphenyl)-6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for (1S)-1-(3,4-dimethoxyphenyl)-6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline is CCOc1cc2c(cc1OC)[C@H](c1ccc(OC)c(OC)c1)NCC2.
What is the InChIKey of (1S)-1-(3,4-dimethoxyphenyl)-6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is CDQZOYLAFNWUHE-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H25NO4/c1-5-25-19-10-13-8-9-21-20(15(13)12-18(19)24-4)14-6-7-16(22-2)17(11-14)23-3/h6-7,10-12,20-21H,5,8-9H2,1-4H3/t20-/m0/s1.
What are the key properties of (1S)-1-(3,4-dimethoxyphenyl)-6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline?
(1S)-1-(3,4-dimethoxyphenyl)-6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 343.42 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3,4-dimethoxyphenyl)-6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 729177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).