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

C25H32N2O5 — CID 92706056

IUPACethyl 2-[(1S)-2-[2-(2-ethylanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCCOC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1CC(=O)Nc1ccccc1CC
InChIInChI=1S/C25H32N2O5/c1-5-17-9-7-8-10-20(17)26-24(28)16-27-12-11-18-13-22(30-3)23(31-4)14-19(18)21(27)15-25(29)32-6-2/h7-10,13-14,21H,5-6,11-12,15-16H2,1-4H3,(H,26,28)/t21-/m0/s1
InChIKeyVQRRGAFRMCBJEG-NRFANRHFSA-N
MW440.54 g/mol
LogP3.76
Rot. Bonds9

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

ethyl 2-[(1S)-2-[2-(2-ethylanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 92706056) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is ethyl 2-[(1S)-2-[2-(2-ethylanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S)-2-[2-(2-ethylanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
PubChem CID92706056
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC Nameethyl 2-[(1S)-2-[2-(2-ethylanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCCOC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1CC(=O)Nc1ccccc1CC
InChIInChI=1S/C25H32N2O5/c1-5-17-9-7-8-10-20(17)26-24(28)16-27-12-11-18-13-22(30-3)23(31-4)14-19(18)21(27)15-25(29)32-6-2/h7-10,13-14,21H,5-6,11-12,15-16H2,1-4H3,(H,26,28)/t21-/m0/s1
InChIKeyVQRRGAFRMCBJEG-NRFANRHFSA-N
XLogP3.76
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[(1S)-2-[2-(2-ethylanilino)-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
methyl 2-[(1S)-6,7-dimethoxy-2-[2-(2-methylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 9250910
ethyl 2-[2-[2-(4-fluoro-2-methylanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 46276431
ethyl 2-[(1S)-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 92706052
ethyl 2-[(1R)-6,7-diethoxy-2-[2-(3-ethylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 92706089
2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2-fluorophenyl)acetamide
CID 9288667
methyl 2-[[(1S)-6,7-dimethoxy-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
CID 92711267
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-[(1R)-2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 92711492
methyl 2-[(1R)-6,7-diethoxy-2-[(2-methoxyphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 92711208
2-[(1R)-6,7-dimethoxy-2-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 92711464
2-(3,4-dimethoxyphenyl)-N-(2-ethylphenyl)acetamide
CID 2674953

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S)-2-[2-(2-ethylanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The IUPAC name of ethyl 2-[(1S)-2-[2-(2-ethylanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 92706056) is ethyl 2-[(1S)-2-[2-(2-ethylanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S)-2-[2-(2-ethylanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The canonical SMILES for ethyl 2-[(1S)-2-[2-(2-ethylanilino)-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)Nc1ccccc1CC.
What is the InChIKey of ethyl 2-[(1S)-2-[2-(2-ethylanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The InChIKey is VQRRGAFRMCBJEG-NRFANRHFSA-N. The full InChI is InChI=1S/C25H32N2O5/c1-5-17-9-7-8-10-20(17)26-24(28)16-27-12-11-18-13-22(30-3)23(31-4)14-19(18)21(27)15-25(29)32-6-2/h7-10,13-14,21H,5-6,11-12,15-16H2,1-4H3,(H,26,28)/t21-/m0/s1.
What are the key properties of ethyl 2-[(1S)-2-[2-(2-ethylanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
ethyl 2-[(1S)-2-[2-(2-ethylanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 440.54 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S)-2-[2-(2-ethylanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 92706056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).