(1S)-1-ethyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

C13H19NO2 — CID 12665035

IUPAC(1S)-1-ethyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCC[C@@H]1NCCc2cc(OC)c(OC)cc21
InChIInChI=1S/C13H19NO2/c1-4-11-10-8-13(16-3)12(15-2)7-9(10)5-6-14-11/h7-8,11,14H,4-6H2,1-3H3/t11-/m0/s1
InChIKeyHEZZOBOIXZUSIY-NSHDSACASA-N
MW221.30 g/mol
LogP2.30
Rot. Bonds3

About (1S)-1-ethyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

(1S)-1-ethyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline (PubChem CID 12665035) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is (1S)-1-ethyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name(1S)-1-ethyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
PubChem CID12665035
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name(1S)-1-ethyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCC[C@@H]1NCCc2cc(OC)c(OC)cc21
InChIInChI=1S/C13H19NO2/c1-4-11-10-8-13(16-3)12(15-2)7-9(10)5-6-14-11/h7-8,11,14H,4-6H2,1-3H3/t11-/m0/s1
InChIKeyHEZZOBOIXZUSIY-NSHDSACASA-N
XLogP2.30
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanol
CID 7157311
6,7-dimethoxy-1-(2-methylbutyl)-1,2,3,4-tetrahydroisoquinoline
CID 106778754
1,3-bis(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)propan-2-one
CID 54506652
2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]acetonitrile
CID 7157143
(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 688594
(2S)-1-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]propan-2-ol
CID 101016948
(1R)-1-[[2-[2-[2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-4,5-dimethoxyphenyl]ethyl]-4,5-dimethoxyphenyl]methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 102030471
(1R)-1-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 7157325
6,7-dimethoxy-1-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline
CID 68647970
(1S)-6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 10969027
1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 12934313
6,7-dimethoxy-1-(3-methoxy-3-methylbutyl)-1,2,3,4-tetrahydroisoquinoline
CID 106777713

Frequently Asked Questions

What is the IUPAC name of (1S)-1-ethyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of (1S)-1-ethyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline (CID 12665035) is (1S)-1-ethyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for (1S)-1-ethyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for (1S)-1-ethyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline is CC[C@@H]1NCCc2cc(OC)c(OC)cc21.
What is the InChIKey of (1S)-1-ethyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is HEZZOBOIXZUSIY-NSHDSACASA-N. The full InChI is InChI=1S/C13H19NO2/c1-4-11-10-8-13(16-3)12(15-2)7-9(10)5-6-14-11/h7-8,11,14H,4-6H2,1-3H3/t11-/m0/s1.
What are the key properties of (1S)-1-ethyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline?
(1S)-1-ethyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 221.30 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-ethyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 12665035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).