(7-methoxy-1,2,3,4-tetrahydroisoquinolin-8-yl) acetate

C12H15NO3 — CID 11775678

IUPAC(7-methoxy-1,2,3,4-tetrahydroisoquinolin-8-yl) acetate
SMILESCOc1ccc2c(c1OC(C)=O)CNCC2
InChIInChI=1S/C12H15NO3/c1-8(14)16-12-10-7-13-6-5-9(10)3-4-11(12)15-2/h3-4,13H,5-7H2,1-2H3
InChIKeyOPVIOKBOIBDVAT-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.27
Rot. Bonds2

About (7-methoxy-1,2,3,4-tetrahydroisoquinolin-8-yl) acetate

(7-methoxy-1,2,3,4-tetrahydroisoquinolin-8-yl) acetate (PubChem CID 11775678) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is (7-methoxy-1,2,3,4-tetrahydroisoquinolin-8-yl) acetate.

Molecular Properties

Compound Name(7-methoxy-1,2,3,4-tetrahydroisoquinolin-8-yl) acetate
PubChem CID11775678
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name(7-methoxy-1,2,3,4-tetrahydroisoquinolin-8-yl) acetate
SMILESCOc1ccc2c(c1OC(C)=O)CNCC2
InChIInChI=1S/C12H15NO3/c1-8(14)16-12-10-7-13-6-5-9(10)3-4-11(12)15-2/h3-4,13H,5-7H2,1-2H3
InChIKeyOPVIOKBOIBDVAT-UHFFFAOYSA-N
XLogP1.27
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 8-methoxy-1,2,3,4-tetrahydroisoquinoline-7-carboxylate
CID 84686653
8-fluoro-7-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 84657900
6,7-dimethoxy-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 83820244
6-methoxy-1,2,3,4-tetrahydroisoquinolin-5-ol
CID 83875098
7-methoxy-N-phenyl-1,2,3,4-tetrahydroisoquinolin-8-amine
CID 82582930
(2-acetyloxy-3-methoxyphenyl) acetate
CID 11564821
4-(7-methoxy-1,2,3,4-tetrahydroisoquinolin-8-yl)-N,N-dimethylaniline
CID 82583473
(3-bromo-2,6-dimethoxyphenyl) acetate
CID 91102883
methyl 1,2,3,4-tetrahydroisoquinoline-8-carboxylate
CID 45074001
(2-acetyloxy-3-iodo-4-methoxyphenyl) acetate
CID 66651996
6-methoxy-5-nitro-1,2,3,4-tetrahydroisoquinoline
CID 59585598
6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-8-ol;dihydrate;hydrochloride
CID 76965643

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-1,2,3,4-tetrahydroisoquinolin-8-yl) acetate?
The IUPAC name of (7-methoxy-1,2,3,4-tetrahydroisoquinolin-8-yl) acetate (CID 11775678) is (7-methoxy-1,2,3,4-tetrahydroisoquinolin-8-yl) acetate.
What is the SMILES notation for (7-methoxy-1,2,3,4-tetrahydroisoquinolin-8-yl) acetate?
The canonical SMILES for (7-methoxy-1,2,3,4-tetrahydroisoquinolin-8-yl) acetate is COc1ccc2c(c1OC(C)=O)CNCC2.
What is the InChIKey of (7-methoxy-1,2,3,4-tetrahydroisoquinolin-8-yl) acetate?
The InChIKey is OPVIOKBOIBDVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-8(14)16-12-10-7-13-6-5-9(10)3-4-11(12)15-2/h3-4,13H,5-7H2,1-2H3.
What are the key properties of (7-methoxy-1,2,3,4-tetrahydroisoquinolin-8-yl) acetate?
(7-methoxy-1,2,3,4-tetrahydroisoquinolin-8-yl) acetate has a molecular weight of 221.26 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-1,2,3,4-tetrahydroisoquinolin-8-yl) acetate is sourced from PubChem (CID 11775678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).