ethyl 2-[(1S,3R)-6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]acetate

C16H23NO4 — CID 15269937

IUPACethyl 2-[(1S,3R)-6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]acetate
SMILESCCOC(=O)C[C@@H]1N[C@H](C)Cc2cc(OC)c(OC)cc21
InChIInChI=1S/C16H23NO4/c1-5-21-16(18)9-13-12-8-15(20-4)14(19-3)7-11(12)6-10(2)17-13/h7-8,10,13,17H,5-6,9H2,1-4H3/t10-,13+/m1/s1
InChIKeySLRHGEVEQLZZGU-MFKMUULPSA-N
MW293.36 g/mol
LogP2.23
Rot. Bonds5

About ethyl 2-[(1S,3R)-6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]acetate

ethyl 2-[(1S,3R)-6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]acetate (PubChem CID 15269937) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is ethyl 2-[(1S,3R)-6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,3R)-6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]acetate
PubChem CID15269937
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Nameethyl 2-[(1S,3R)-6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]acetate
SMILESCCOC(=O)C[C@@H]1N[C@H](C)Cc2cc(OC)c(OC)cc21
InChIInChI=1S/C16H23NO4/c1-5-21-16(18)9-13-12-8-15(20-4)14(19-3)7-11(12)6-10(2)17-13/h7-8,10,13,17H,5-6,9H2,1-4H3/t10-,13+/m1/s1
InChIKeySLRHGEVEQLZZGU-MFKMUULPSA-N
XLogP2.23
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(1S,3R)-6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]acetate with MolForge

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Related Compounds

ethyl 2-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)acetate
CID 132528258
ethyl 2-(5,6-dimethoxy-2,3-dihydro-1-benzofuran-3-yl)acetate
CID 170367856
(3R)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]-6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinoline
CID 141227268
ethyl 2-(6,7-dimethoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)acetate
CID 68615399
6,7-dimethoxy-1-propanoyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 23356112
ethyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 13406909
[(1R,3S)-3-ethyl-6-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl] acetate
CID 122234873
1,3-bis(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)propan-2-one
CID 54506652
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetohydrazide
CID 14640866
methyl 2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate
CID 46274582
methyl 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-oxobutanoate
CID 59687298
3-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]propan-1-amine
CID 68972528

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,3R)-6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]acetate?
The IUPAC name of ethyl 2-[(1S,3R)-6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]acetate (CID 15269937) is ethyl 2-[(1S,3R)-6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S,3R)-6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]acetate?
The canonical SMILES for ethyl 2-[(1S,3R)-6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]acetate is CCOC(=O)C[C@@H]1N[C@H](C)Cc2cc(OC)c(OC)cc21.
What is the InChIKey of ethyl 2-[(1S,3R)-6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]acetate?
The InChIKey is SLRHGEVEQLZZGU-MFKMUULPSA-N. The full InChI is InChI=1S/C16H23NO4/c1-5-21-16(18)9-13-12-8-15(20-4)14(19-3)7-11(12)6-10(2)17-13/h7-8,10,13,17H,5-6,9H2,1-4H3/t10-,13+/m1/s1.
What are the key properties of ethyl 2-[(1S,3R)-6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]acetate?
ethyl 2-[(1S,3R)-6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]acetate has a molecular weight of 293.36 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,3R)-6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]acetate is sourced from PubChem (CID 15269937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).