ethyl 2-[[(1S)-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate

C22H24N2O5 — CID 92711277

IUPACethyl 2-[[(1S)-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)N1CCc2ccccc2[C@@H]1CC(=O)OC
InChIInChI=1S/C22H24N2O5/c1-3-29-21(26)17-10-6-7-11-18(17)23-22(27)24-13-12-15-8-4-5-9-16(15)19(24)14-20(25)28-2/h4-11,19H,3,12-14H2,1-2H3,(H,23,27)/t19-/m0/s1
InChIKeyGGIUFZAOXVVTCX-IBGZPJMESA-N
MW396.44 g/mol
LogP3.56
Rot. Bonds5

About ethyl 2-[[(1S)-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate

ethyl 2-[[(1S)-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate (PubChem CID 92711277) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is ethyl 2-[[(1S)-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[(1S)-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
PubChem CID92711277
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Nameethyl 2-[[(1S)-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)N1CCc2ccccc2[C@@H]1CC(=O)OC
InChIInChI=1S/C22H24N2O5/c1-3-29-21(26)17-10-6-7-11-18(17)23-22(27)24-13-12-15-8-4-5-9-16(15)19(24)14-20(25)28-2/h4-11,19H,3,12-14H2,1-2H3,(H,23,27)/t19-/m0/s1
InChIKeyGGIUFZAOXVVTCX-IBGZPJMESA-N
XLogP3.56
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[(1S)-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[[(1S)-6,7-dimethoxy-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
CID 92711267
ethyl 2-[2-[(3,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 46274624
methyl 2-[(1S)-2-[(2-bromophenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 92711235
methyl 2-[(1R)-6,7-diethoxy-2-[(2-methoxyphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 92711208
methyl 2-[2-(cyclohexylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 46346984
2-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]benzamide
CID 134049123
methyl 2-[(1R)-2-[(2,4-dimethylphenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 92711248
ethyl 2-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)benzoate
CID 2134491
methyl 2-[(1S)-2-[(2-chloro-4-methylphenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 92711221
ethyl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108964031
methyl 2-[2-[(2,5-dichlorophenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 46346932
(1S)-N-(2-bromophenyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 121272981

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(1S)-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[[(1S)-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate (CID 92711277) is ethyl 2-[[(1S)-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[(1S)-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[(1S)-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)N1CCc2ccccc2[C@@H]1CC(=O)OC.
What is the InChIKey of ethyl 2-[[(1S)-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate?
The InChIKey is GGIUFZAOXVVTCX-IBGZPJMESA-N. The full InChI is InChI=1S/C22H24N2O5/c1-3-29-21(26)17-10-6-7-11-18(17)23-22(27)24-13-12-15-8-4-5-9-16(15)19(24)14-20(25)28-2/h4-11,19H,3,12-14H2,1-2H3,(H,23,27)/t19-/m0/s1.
What are the key properties of ethyl 2-[[(1S)-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate?
ethyl 2-[[(1S)-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate has a molecular weight of 396.44 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(1S)-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate is sourced from PubChem (CID 92711277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).