ethyl 2-[7-[(4-cyanobenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-oxoacetate

C21H17N3O5 — CID 70051041

IUPACethyl 2-[7-[(4-cyanobenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCc2ccc(NC(=O)c3ccc(C#N)cc3)cc2C1=O
InChIInChI=1S/C21H17N3O5/c1-2-29-21(28)20(27)24-10-9-14-7-8-16(11-17(14)19(24)26)23-18(25)15-5-3-13(12-22)4-6-15/h3-8,11H,2,9-10H2,1H3,(H,23,25)
InChIKeyDUHMUHFNDAMNKG-UHFFFAOYSA-N
MW391.38 g/mol
LogP1.90
Rot. Bonds3

About ethyl 2-[7-[(4-cyanobenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-oxoacetate

ethyl 2-[7-[(4-cyanobenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-oxoacetate (PubChem CID 70051041) has the molecular formula C21H17N3O5 and a molecular weight of 391.38 g/mol. Its IUPAC name is ethyl 2-[7-[(4-cyanobenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[7-[(4-cyanobenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-oxoacetate
PubChem CID70051041
Molecular FormulaC21H17N3O5
Molecular Weight391.38 g/mol
Exact Mass391.12
IUPAC Nameethyl 2-[7-[(4-cyanobenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCc2ccc(NC(=O)c3ccc(C#N)cc3)cc2C1=O
InChIInChI=1S/C21H17N3O5/c1-2-29-21(28)20(27)24-10-9-14-7-8-16(11-17(14)19(24)26)23-18(25)15-5-3-13(12-22)4-6-15/h3-8,11H,2,9-10H2,1H3,(H,23,25)
InChIKeyDUHMUHFNDAMNKG-UHFFFAOYSA-N
XLogP1.90
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze ethyl 2-[7-[(4-cyanobenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-oxoacetate with MolForge

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Related Compounds

2-[7-[(4-carbamimidoylbenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-oxoacetic acid
CID 67707227
ethyl 3-[7-[(4-cyanobenzoyl)amino]-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]propanoate
CID 19700589
4-cyano-N-(9H-fluoren-3-yl)benzamide
CID 8699343
4-cyano-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide
CID 121005559
ethyl 3-[6-[(4-cyanobenzoyl)amino]-2-methyl-3,4-dihydrochromen-2-yl]propanoate
CID 18427863
4-N-(3-chloro-4-methylphenyl)-1-N-(4-cyanophenyl)benzene-1,4-dicarboxamide
CID 109050028
4-cyano-N-(3-hydroxy-4-methylphenyl)benzamide
CID 64792528
N-(4-cyanophenyl)-3,4,5-triethoxybenzamide
CID 1129663
4-ethoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 22597840
ethyl 2-amino-2-(aminomethyl)-3-[3-[(4-cyanobenzoyl)amino]phenyl]-3-oxopropanoate
CID 67757886
N-(1-acetyl-2,3-dihydroindol-5-yl)-4-butoxybenzamide
CID 42423988
4-[[2-(4-cyanoanilino)acetyl]amino]-N-(4-ethoxyphenyl)benzamide
CID 26437531

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-[(4-cyanobenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[7-[(4-cyanobenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-oxoacetate (CID 70051041) is ethyl 2-[7-[(4-cyanobenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[7-[(4-cyanobenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[7-[(4-cyanobenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-oxoacetate is CCOC(=O)C(=O)N1CCc2ccc(NC(=O)c3ccc(C#N)cc3)cc2C1=O.
What is the InChIKey of ethyl 2-[7-[(4-cyanobenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-oxoacetate?
The InChIKey is DUHMUHFNDAMNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O5/c1-2-29-21(28)20(27)24-10-9-14-7-8-16(11-17(14)19(24)26)23-18(25)15-5-3-13(12-22)4-6-15/h3-8,11H,2,9-10H2,1H3,(H,23,25).
What are the key properties of ethyl 2-[7-[(4-cyanobenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-oxoacetate?
ethyl 2-[7-[(4-cyanobenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-oxoacetate has a molecular weight of 391.38 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-[(4-cyanobenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-oxoacetate is sourced from PubChem (CID 70051041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).