ethyl 2-(isoquinolin-7-ylamino)-2-oxoacetate

C13H12N2O3 — CID 58603917

IUPACethyl 2-(isoquinolin-7-ylamino)-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1ccc2ccncc2c1
InChIInChI=1S/C13H12N2O3/c1-2-18-13(17)12(16)15-11-4-3-9-5-6-14-8-10(9)7-11/h3-8H,2H2,1H3,(H,15,16)
InChIKeyHNSDFNOKHAAUBD-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.74
Rot. Bonds2

About ethyl 2-(isoquinolin-7-ylamino)-2-oxoacetate

ethyl 2-(isoquinolin-7-ylamino)-2-oxoacetate (PubChem CID 58603917) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is ethyl 2-(isoquinolin-7-ylamino)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(isoquinolin-7-ylamino)-2-oxoacetate
PubChem CID58603917
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Nameethyl 2-(isoquinolin-7-ylamino)-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1ccc2ccncc2c1
InChIInChI=1S/C13H12N2O3/c1-2-18-13(17)12(16)15-11-4-3-9-5-6-14-8-10(9)7-11/h3-8H,2H2,1H3,(H,15,16)
InChIKeyHNSDFNOKHAAUBD-UHFFFAOYSA-N
XLogP1.74
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-isoquinolin-6-ylcarbamate
CID 22674074
ethyl 2-oxo-2-(4-pyridin-4-ylanilino)acetate
CID 110461558
ethyl 2-[(3,4-dimethylidenecyclohexa-1,5-dien-1-yl)amino]-2-oxoacetate
CID 123450655
(2R)-2-amino-N-isoquinolin-7-ylpropanamide
CID 143835727
ethyl 2-[(3-fluoro-4-pyridinyl)amino]-2-oxoacetate
CID 107595257
ethyl 2-(3-chloro-4-methylanilino)-2-oxoacetate
CID 3368368
N-isoquinolin-6-ylpropanamide;dihydrochloride
CID 66599624
ethyl 2-(4-chloro-3-methylanilino)-2-oxoacetate
CID 121223568
methyl 4-[(2-ethoxy-2-oxoacetyl)amino]benzoate
CID 2880570
ethyl 2-(4-ethoxy-3-methylanilino)-2-oxoacetate
CID 115141822
N-isoquinolin-6-ylbutanamide
CID 118007953
ethyl 2-[3-[(2-ethoxy-2-oxoacetyl)amino]-4-methoxyanilino]-2-oxoacetate
CID 12897325

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(isoquinolin-7-ylamino)-2-oxoacetate?
The IUPAC name of ethyl 2-(isoquinolin-7-ylamino)-2-oxoacetate (CID 58603917) is ethyl 2-(isoquinolin-7-ylamino)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(isoquinolin-7-ylamino)-2-oxoacetate?
The canonical SMILES for ethyl 2-(isoquinolin-7-ylamino)-2-oxoacetate is CCOC(=O)C(=O)Nc1ccc2ccncc2c1.
What is the InChIKey of ethyl 2-(isoquinolin-7-ylamino)-2-oxoacetate?
The InChIKey is HNSDFNOKHAAUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-2-18-13(17)12(16)15-11-4-3-9-5-6-14-8-10(9)7-11/h3-8H,2H2,1H3,(H,15,16).
What are the key properties of ethyl 2-(isoquinolin-7-ylamino)-2-oxoacetate?
ethyl 2-(isoquinolin-7-ylamino)-2-oxoacetate has a molecular weight of 244.25 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(isoquinolin-7-ylamino)-2-oxoacetate is sourced from PubChem (CID 58603917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).