ethyl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate

C23H26N2O4 — CID 108964031

IUPACethyl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C(C)(C)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C23H26N2O4/c1-4-29-20(26)18-11-7-8-12-19(18)24-21(27)23(2,3)22(28)25-14-13-16-9-5-6-10-17(16)15-25/h5-12H,4,13-15H2,1-3H3,(H,24,27)
InChIKeyQROPYBXNGDMPGM-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.41
Rot. Bonds5

About ethyl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate

ethyl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate (PubChem CID 108964031) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is ethyl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
PubChem CID108964031
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Nameethyl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C(C)(C)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C23H26N2O4/c1-4-29-20(26)18-11-7-8-12-19(18)24-21(27)23(2,3)22(28)25-14-13-16-9-5-6-10-17(16)15-25/h5-12H,4,13-15H2,1-3H3,(H,24,27)
InChIKeyQROPYBXNGDMPGM-UHFFFAOYSA-N
XLogP3.41
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate with MolForge

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Related Compounds

ethyl 2-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)benzoate
CID 2134491
ethyl 2-[[3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108961005
ethyl 2-[[3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108961167
3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxo-N-propylpropanamide
CID 108957012
N-(2,4-dichlorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxopropanamide
CID 108964026
ethyl 2-[[2,2-dimethyl-3-oxo-3-(propylamino)propanoyl]amino]benzoate
CID 108957160
3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxo-N-quinolin-8-ylpropanamide
CID 108964021
ethyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]benzoate;hydrochloride
CID 163325539
ethyl 5-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2,6-dimethylpyridine-3-carboxylate
CID 4788353
methyl 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetyl]amino]benzoate
CID 108512427
ethyl 2-[[2,2-dimethyl-3-(N-methylanilino)-3-oxopropanoyl]amino]benzoate
CID 108967621
ethyl 4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)benzoate
CID 970289

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
The IUPAC name of ethyl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate (CID 108964031) is ethyl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)C(C)(C)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of ethyl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
The InChIKey is QROPYBXNGDMPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-4-29-20(26)18-11-7-8-12-19(18)24-21(27)23(2,3)22(28)25-14-13-16-9-5-6-10-17(16)15-25/h5-12H,4,13-15H2,1-3H3,(H,24,27).
What are the key properties of ethyl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
ethyl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate has a molecular weight of 394.47 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 108964031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).