ethyl (2S)-2-[2-[2-(4-nitroanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate

C22H21N3O7 — CID 42399384

IUPACethyl (2S)-2-[2-[2-(4-nitroanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate
SMILESCCOC(=O)[C@H](C)Oc1cccc2c(=O)n(CC(=O)Nc3ccc([N+](=O)[O-])cc3)ccc12
InChIInChI=1S/C22H21N3O7/c1-3-31-22(28)14(2)32-19-6-4-5-18-17(19)11-12-24(21(18)27)13-20(26)23-15-7-9-16(10-8-15)25(29)30/h4-12,14H,3,13H2,1-2H3,(H,23,26)/t14-/m0/s1
InChIKeyUJUOWBOILYZONZ-AWEZNQCLSA-N
MW439.42 g/mol
LogP2.88
Rot. Bonds8

About ethyl (2S)-2-[2-[2-(4-nitroanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate

ethyl (2S)-2-[2-[2-(4-nitroanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate (PubChem CID 42399384) has the molecular formula C22H21N3O7 and a molecular weight of 439.42 g/mol. Its IUPAC name is ethyl (2S)-2-[2-[2-(4-nitroanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[2-[2-(4-nitroanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate
PubChem CID42399384
Molecular FormulaC22H21N3O7
Molecular Weight439.42 g/mol
Exact Mass439.14
IUPAC Nameethyl (2S)-2-[2-[2-(4-nitroanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate
SMILESCCOC(=O)[C@H](C)Oc1cccc2c(=O)n(CC(=O)Nc3ccc([N+](=O)[O-])cc3)ccc12
InChIInChI=1S/C22H21N3O7/c1-3-31-22(28)14(2)32-19-6-4-5-18-17(19)11-12-24(21(18)27)13-20(26)23-15-7-9-16(10-8-15)25(29)30/h4-12,14H,3,13H2,1-2H3,(H,23,26)/t14-/m0/s1
InChIKeyUJUOWBOILYZONZ-AWEZNQCLSA-N
XLogP2.88
TPSA129.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate
CID 2149486
ethyl (2R)-2-[1-oxo-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]isoquinolin-5-yl]oxypropanoate
CID 2149500
ethyl 2-[2-[2-(2-methylanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate
CID 4141083
2-(5-methoxy-1-oxoisoquinolin-2-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 2149362
ethyl 4-[[2-(6-nitro-4-oxoquinazolin-3-yl)acetyl]amino]benzoate
CID 4850916
N-[4-[(2S)-butan-2-yl]phenyl]-2-(1-oxoisoquinolin-2-yl)acetamide
CID 9354346
(2R)-2-(2,6-dimethylphenoxy)-N-(4-nitrophenyl)propanamide
CID 9297382
2-(2,3-dichlorophenoxy)-N-(4-nitrophenyl)propanamide
CID 42990455
ethyl 2-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate
CID 2149417
ethyl 2-(4-propan-2-yloxyindol-1-yl)acetate
CID 83162471
ethyl 2-[2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate
CID 2149405
2-(6-nitro-4-oxoquinazolin-3-yl)-N-(3-propan-2-ylphenyl)acetamide
CID 51286316

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[2-[2-(4-nitroanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate?
The IUPAC name of ethyl (2S)-2-[2-[2-(4-nitroanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate (CID 42399384) is ethyl (2S)-2-[2-[2-(4-nitroanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate.
What is the SMILES notation for ethyl (2S)-2-[2-[2-(4-nitroanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate?
The canonical SMILES for ethyl (2S)-2-[2-[2-(4-nitroanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate is CCOC(=O)[C@H](C)Oc1cccc2c(=O)n(CC(=O)Nc3ccc([N+](=O)[O-])cc3)ccc12.
What is the InChIKey of ethyl (2S)-2-[2-[2-(4-nitroanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate?
The InChIKey is UJUOWBOILYZONZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H21N3O7/c1-3-31-22(28)14(2)32-19-6-4-5-18-17(19)11-12-24(21(18)27)13-20(26)23-15-7-9-16(10-8-15)25(29)30/h4-12,14H,3,13H2,1-2H3,(H,23,26)/t14-/m0/s1.
What are the key properties of ethyl (2S)-2-[2-[2-(4-nitroanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate?
ethyl (2S)-2-[2-[2-(4-nitroanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate has a molecular weight of 439.42 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[2-[2-(4-nitroanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate is sourced from PubChem (CID 42399384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).