ethyl (1S)-1-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

C16H23NO4 — CID 122202729

IUPACethyl (1S)-1-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1CC
InChIInChI=1S/C16H23NO4/c1-5-13-12-10-15(20-4)14(19-3)9-11(12)7-8-17(13)16(18)21-6-2/h9-10,13H,5-8H2,1-4H3/t13-/m0/s1
InChIKeyXERPGVZVOLOYBD-ZDUSSCGKSA-N
MW293.36 g/mol
LogP3.17
Rot. Bonds4

About ethyl (1S)-1-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

ethyl (1S)-1-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 122202729) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is ethyl (1S)-1-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S)-1-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID122202729
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Nameethyl (1S)-1-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1CC
InChIInChI=1S/C16H23NO4/c1-5-13-12-10-15(20-4)14(19-3)9-11(12)7-8-17(13)16(18)21-6-2/h9-10,13H,5-8H2,1-4H3/t13-/m0/s1
InChIKeyXERPGVZVOLOYBD-ZDUSSCGKSA-N
XLogP3.17
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 102479776
tert-butyl 6-(aminomethyl)-1-ethyl-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 83957231
ethyl (1R)-6-methoxy-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 9498962
ethyl (1R)-7-hydroxy-1-[(4-hydroxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 7055271
prop-2-enyl (1S)-6,7-dimethoxy-1-(2-oxobut-3-enyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;prop-2-enyl (1R)-6,7-dimethoxy-1-(2-oxobut-3-enyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;sulfane
CID 161386533
1-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 45378229
tert-butyl 1-(3-hydroxypropyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 54768332
methyl 2-[2-[3-(ethoxycarbonylamino)propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 75389905
1-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
CID 4623559
tert-butyl (1S)-1-(3-decanoyloxypropyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 54768333
1-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 10430189
benzyl 1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71079843

Frequently Asked Questions

What is the IUPAC name of ethyl (1S)-1-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of ethyl (1S)-1-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 122202729) is ethyl (1S)-1-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for ethyl (1S)-1-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for ethyl (1S)-1-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCOC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1CC.
What is the InChIKey of ethyl (1S)-1-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is XERPGVZVOLOYBD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23NO4/c1-5-13-12-10-15(20-4)14(19-3)9-11(12)7-8-17(13)16(18)21-6-2/h9-10,13H,5-8H2,1-4H3/t13-/m0/s1.
What are the key properties of ethyl (1S)-1-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
ethyl (1S)-1-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 293.36 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S)-1-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 122202729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).