ethyl 2-[(1S)-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate

C22H28N2O6 — CID 92706052

IUPACethyl 2-[(1S)-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCCOC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1CC(=O)NCc1ccco1
InChIInChI=1S/C22H28N2O6/c1-4-29-22(26)12-18-17-11-20(28-3)19(27-2)10-15(17)7-8-24(18)14-21(25)23-13-16-6-5-9-30-16/h5-6,9-11,18H,4,7-8,12-14H2,1-3H3,(H,23,25)/t18-/m0/s1
InChIKeyNGEKPEXWLFZHQY-SFHVURJKSA-N
MW416.47 g/mol
LogP2.47
Rot. Bonds9

About ethyl 2-[(1S)-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate

ethyl 2-[(1S)-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 92706052) has the molecular formula C22H28N2O6 and a molecular weight of 416.47 g/mol. Its IUPAC name is ethyl 2-[(1S)-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S)-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
PubChem CID92706052
Molecular FormulaC22H28N2O6
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Nameethyl 2-[(1S)-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCCOC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1CC(=O)NCc1ccco1
InChIInChI=1S/C22H28N2O6/c1-4-29-22(26)12-18-17-11-20(28-3)19(27-2)10-15(17)7-8-24(18)14-21(25)23-13-16-6-5-9-30-16/h5-6,9-11,18H,4,7-8,12-14H2,1-3H3,(H,23,25)/t18-/m0/s1
InChIKeyNGEKPEXWLFZHQY-SFHVURJKSA-N
XLogP2.47
TPSA90.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(1S)-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 46276404
ethyl 2-[(1S)-2-[2-(2-ethylanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 92706056
ethyl 2-[2-[2-(4-fluoro-2-methylanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 46276431
methyl 2-[(1S)-6,7-dimethoxy-2-[2-(2-methylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 9250910
N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 10185596
N-benzyl-2-[6,7-dimethoxy-1-[(3-methoxy-4-propoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 22742707
ethyl 2-[(1R)-6,7-diethoxy-2-[2-(3-ethylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 92706089
(1S)-N-[3-(furan-2-ylmethylamino)-3-oxopropyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 41062345
methyl 2-[(1S)-2-[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 11938337
2-[6,7-dimethoxy-1-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(3-methylphenyl)methyl]acetamide
CID 22742689
N-benzyl-2-[7-butan-2-yloxy-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 22742780
(1S)-N-[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 96565038

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S)-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The IUPAC name of ethyl 2-[(1S)-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 92706052) is ethyl 2-[(1S)-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S)-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The canonical SMILES for ethyl 2-[(1S)-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate is CCOC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1CC(=O)NCc1ccco1.
What is the InChIKey of ethyl 2-[(1S)-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The InChIKey is NGEKPEXWLFZHQY-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28N2O6/c1-4-29-22(26)12-18-17-11-20(28-3)19(27-2)10-15(17)7-8-24(18)14-21(25)23-13-16-6-5-9-30-16/h5-6,9-11,18H,4,7-8,12-14H2,1-3H3,(H,23,25)/t18-/m0/s1.
What are the key properties of ethyl 2-[(1S)-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
ethyl 2-[(1S)-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 416.47 g/mol, XLogP of 2.47, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S)-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 92706052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).