2-(4-ethyl-2-oxochromen-7-yl)oxy-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)propanamide

C23H22N2O5 — CID 171909752

IUPAC2-(4-ethyl-2-oxochromen-7-yl)oxy-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)propanamide
SMILESCCc1cc(=O)oc2cc(OC(C)C(=O)Nc3ccc4c(c3)C(=O)NCC4)ccc12
InChIInChI=1S/C23H22N2O5/c1-3-14-10-21(26)30-20-12-17(6-7-18(14)20)29-13(2)22(27)25-16-5-4-15-8-9-24-23(28)19(15)11-16/h4-7,10-13H,3,8-9H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyQITVVMSNMRNCFV-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.05
Rot. Bonds5

About 2-(4-ethyl-2-oxochromen-7-yl)oxy-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)propanamide

2-(4-ethyl-2-oxochromen-7-yl)oxy-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)propanamide (PubChem CID 171909752) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is 2-(4-ethyl-2-oxochromen-7-yl)oxy-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)propanamide.

Molecular Properties

Compound Name2-(4-ethyl-2-oxochromen-7-yl)oxy-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)propanamide
PubChem CID171909752
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Name2-(4-ethyl-2-oxochromen-7-yl)oxy-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)propanamide
SMILESCCc1cc(=O)oc2cc(OC(C)C(=O)Nc3ccc4c(c3)C(=O)NCC4)ccc12
InChIInChI=1S/C23H22N2O5/c1-3-14-10-21(26)30-20-12-17(6-7-18(14)20)29-13(2)22(27)25-16-5-4-15-8-9-24-23(28)19(15)11-16/h4-7,10-13H,3,8-9H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyQITVVMSNMRNCFV-UHFFFAOYSA-N
XLogP3.05
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethyl-2-oxochromen-7-yl)oxy-N-(3-fluoro-4-methylphenyl)propanamide
CID 24511939
(2R)-2-[2-(4-ethyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid
CID 135639471
2-ethyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)butanamide
CID 90524707
2-(4-ethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)propanamide
CID 4906505
2-[[(2R)-2-(4-ethyl-2-oxochromen-7-yl)oxypropanoyl]amino]acetate
CID 6953924
(2R)-N-(3-acetylphenyl)-2-(2-oxo-4-propylchromen-7-yl)oxypropanamide
CID 30580970
(2S)-N-(4-bromophenyl)-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 7916163
N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-(4-ethyl-2-oxochromen-7-yl)oxypropanamide
CID 171916185
2-(4-ethoxyphenyl)-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)acetamide
CID 90524772
N-(4-acetylphenyl)-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 16544795
N-(4-methyl-2-oxochromen-7-yl)-2-phenoxypropanamide
CID 16551217
(2S)-N-(4-ethylphenyl)-2-(2-oxochromen-7-yl)oxypropanamide
CID 7290663

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-2-oxochromen-7-yl)oxy-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)propanamide?
The IUPAC name of 2-(4-ethyl-2-oxochromen-7-yl)oxy-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)propanamide (CID 171909752) is 2-(4-ethyl-2-oxochromen-7-yl)oxy-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)propanamide.
What is the SMILES notation for 2-(4-ethyl-2-oxochromen-7-yl)oxy-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)propanamide?
The canonical SMILES for 2-(4-ethyl-2-oxochromen-7-yl)oxy-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)propanamide is CCc1cc(=O)oc2cc(OC(C)C(=O)Nc3ccc4c(c3)C(=O)NCC4)ccc12.
What is the InChIKey of 2-(4-ethyl-2-oxochromen-7-yl)oxy-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)propanamide?
The InChIKey is QITVVMSNMRNCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-3-14-10-21(26)30-20-12-17(6-7-18(14)20)29-13(2)22(27)25-16-5-4-15-8-9-24-23(28)19(15)11-16/h4-7,10-13H,3,8-9H2,1-2H3,(H,24,28)(H,25,27).
What are the key properties of 2-(4-ethyl-2-oxochromen-7-yl)oxy-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)propanamide?
2-(4-ethyl-2-oxochromen-7-yl)oxy-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)propanamide has a molecular weight of 406.44 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-2-oxochromen-7-yl)oxy-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)propanamide is sourced from PubChem (CID 171909752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).