[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetate

C23H23N3O5 — CID 11927706

IUPAC[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetate
SMILESCNC(=O)c1ccc(NC(=O)COC(=O)C[C@@H]2c3ccccc3C=CN2C(C)=O)cc1
InChIInChI=1S/C23H23N3O5/c1-15(27)26-12-11-16-5-3-4-6-19(16)20(26)13-22(29)31-14-21(28)25-18-9-7-17(8-10-18)23(30)24-2/h3-12,20H,13-14H2,1-2H3,(H,24,30)(H,25,28)/t20-/m1/s1
InChIKeyGLGBLAOBVCZOAI-HXUWFJFHSA-N
MW421.45 g/mol
LogP2.49
Rot. Bonds6

About [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetate

[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetate (PubChem CID 11927706) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetate.

Molecular Properties

Compound Name[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetate
PubChem CID11927706
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetate
SMILESCNC(=O)c1ccc(NC(=O)COC(=O)C[C@@H]2c3ccccc3C=CN2C(C)=O)cc1
InChIInChI=1S/C23H23N3O5/c1-15(27)26-12-11-16-5-3-4-6-19(16)20(26)13-22(29)31-14-21(28)25-18-9-7-17(8-10-18)23(30)24-2/h3-12,20H,13-14H2,1-2H3,(H,24,30)(H,25,28)/t20-/m1/s1
InChIKeyGLGBLAOBVCZOAI-HXUWFJFHSA-N
XLogP2.49
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetate with MolForge

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Related Compounds

4-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N-methylbenzamide
CID 17478920
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-phenylacetamide
CID 8870960
4-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N,N-diethylbenzamide
CID 17481724
N-[4-[1-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]ethyl]phenyl]propanamide
CID 46441324
N'-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-4-chlorobenzohydrazide
CID 51229364
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[4-(phenylsulfamoyl)phenyl]acetamide
CID 42934924
N'-[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-4-ethylbenzohydrazide
CID 9088106
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(1-ethyl-6-oxo-3-pyridinyl)acetamide
CID 60552472
N'-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-4-ethoxybenzohydrazide
CID 9086460
N'-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-2-hydroxybenzohydrazide
CID 18109177
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(2-methylphenyl)acetamide
CID 8872295
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 46606388

Frequently Asked Questions

What is the IUPAC name of [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetate?
The IUPAC name of [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetate (CID 11927706) is [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetate.
What is the SMILES notation for [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetate?
The canonical SMILES for [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetate is CNC(=O)c1ccc(NC(=O)COC(=O)C[C@@H]2c3ccccc3C=CN2C(C)=O)cc1.
What is the InChIKey of [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetate?
The InChIKey is GLGBLAOBVCZOAI-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-15(27)26-12-11-16-5-3-4-6-19(16)20(26)13-22(29)31-14-21(28)25-18-9-7-17(8-10-18)23(30)24-2/h3-12,20H,13-14H2,1-2H3,(H,24,30)(H,25,28)/t20-/m1/s1.
What are the key properties of [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetate?
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetate has a molecular weight of 421.45 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 11927706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).