2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]acetonitrile

C13H16N2O2 — CID 7157143

IUPAC2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]acetonitrile
SMILESCOc1cc2c(cc1OC)[C@H](CC#N)NCC2
InChIInChI=1S/C13H16N2O2/c1-16-12-7-9-4-6-15-11(3-5-14)10(9)8-13(12)17-2/h7-8,11,15H,3-4,6H2,1-2H3/t11-/m0/s1
InChIKeyUVGYAOQHGGLHHV-NSHDSACASA-N
MW232.28 g/mol
LogP1.80
Rot. Bonds3

About 2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]acetonitrile

2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]acetonitrile (PubChem CID 7157143) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]acetonitrile
PubChem CID7157143
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]acetonitrile
SMILESCOc1cc2c(cc1OC)[C@H](CC#N)NCC2
InChIInChI=1S/C13H16N2O2/c1-16-12-7-9-4-6-15-11(3-5-14)10(9)8-13(12)17-2/h7-8,11,15H,3-4,6H2,1-2H3/t11-/m0/s1
InChIKeyUVGYAOQHGGLHHV-NSHDSACASA-N
XLogP1.80
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]acetonitrile
CID 7157147
(1S)-1-ethyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 12665035
2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanol
CID 7157311
1,3-bis(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)propan-2-one
CID 54506652
(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
1-chloro-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 141053533
6,7-dimethoxy-1-(2-methylbutyl)-1,2,3,4-tetrahydroisoquinoline
CID 106778754
(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
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetohydrazide
CID 14640866

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]acetonitrile?
The IUPAC name of 2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]acetonitrile (CID 7157143) is 2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]acetonitrile.
What is the SMILES notation for 2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]acetonitrile?
The canonical SMILES for 2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]acetonitrile is COc1cc2c(cc1OC)[C@H](CC#N)NCC2.
What is the InChIKey of 2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]acetonitrile?
The InChIKey is UVGYAOQHGGLHHV-NSHDSACASA-N. The full InChI is InChI=1S/C13H16N2O2/c1-16-12-7-9-4-6-15-11(3-5-14)10(9)8-13(12)17-2/h7-8,11,15H,3-4,6H2,1-2H3/t11-/m0/s1.
What are the key properties of 2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]acetonitrile?
2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]acetonitrile has a molecular weight of 232.28 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]acetonitrile is sourced from PubChem (CID 7157143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).