ethyl 2-methyl-4-[3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanoylamino]imidazole-1-carboxylate

C22H23N7O4 — CID 168974254

IUPACethyl 2-methyl-4-[3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanoylamino]imidazole-1-carboxylate
SMILESCCOC(=O)n1cc(NC(=O)CCNc2nccc3ccc(-c4noc(C)n4)cc23)nc1C
InChIInChI=1S/C22H23N7O4/c1-4-32-22(31)29-12-18(25-13(29)2)27-19(30)8-10-24-21-17-11-16(20-26-14(3)33-28-20)6-5-15(17)7-9-23-21/h5-7,9,11-12H,4,8,10H2,1-3H3,(H,23,24)(H,27,30)
InChIKeyRTOQRRHYGDIHRK-UHFFFAOYSA-N
MW449.47 g/mol
LogP3.54
Rot. Bonds7

About ethyl 2-methyl-4-[3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanoylamino]imidazole-1-carboxylate

ethyl 2-methyl-4-[3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanoylamino]imidazole-1-carboxylate (PubChem CID 168974254) has the molecular formula C22H23N7O4 and a molecular weight of 449.47 g/mol. Its IUPAC name is ethyl 2-methyl-4-[3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanoylamino]imidazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-4-[3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanoylamino]imidazole-1-carboxylate
PubChem CID168974254
Molecular FormulaC22H23N7O4
Molecular Weight449.47 g/mol
Exact Mass449.18
IUPAC Nameethyl 2-methyl-4-[3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanoylamino]imidazole-1-carboxylate
SMILESCCOC(=O)n1cc(NC(=O)CCNc2nccc3ccc(-c4noc(C)n4)cc23)nc1C
InChIInChI=1S/C22H23N7O4/c1-4-32-22(31)29-12-18(25-13(29)2)27-19(30)8-10-24-21-17-11-16(20-26-14(3)33-28-20)6-5-15(17)7-9-23-21/h5-7,9,11-12H,4,8,10H2,1-3H3,(H,23,24)(H,27,30)
InChIKeyRTOQRRHYGDIHRK-UHFFFAOYSA-N
XLogP3.54
TPSA137.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-methyl-4-[3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanoylamino]imidazole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-[1-methyl-5-(5-propyl-1,2,4-oxadiazol-3-yl)pyrazol-3-yl]propanamide
CID 168974547
N-[4-(2-fluoroethoxy)pyrazolo[1,5-a]pyrazin-2-yl]-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanamide
CID 171559924
N-[4-fluoro-7-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanamide
CID 171560039
(2S)-2-hydroxy-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanoic acid
CID 171559970
ethyl 6-[2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]ethyl]-5-oxo-7,8-dihydro-1,6-naphthyridine-3-carboxylate
CID 170959389
ethyl 2-methyl-6-[2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]ethyl]-5-oxo-7,8-dihydro-1,6-naphthyridine-3-carboxylate
CID 170959495
methyl 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]cyclobutane-1-carboxylate
CID 168974236
tert-butyl 3-methyl-2-[2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]ethyl]imidazo[4,5-b]pyridine-6-carboxylate
CID 170959403
6-[2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]ethyl]-5-oxo-1,6-naphthyridine-3-carboxylic acid
CID 174206356
propan-2-yl 2-[2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]ethyl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 170959388
2-hydroxy-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-[1-methyl-5-(5-propyl-1,2,4-oxadiazol-3-yl)pyrazol-3-yl]prop-2-enamide
CID 174053152
N-(5-cyclopropyl-1,2-oxazol-3-yl)-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]prop-2-enamide
CID 168974662

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-[3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanoylamino]imidazole-1-carboxylate?
The IUPAC name of ethyl 2-methyl-4-[3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanoylamino]imidazole-1-carboxylate (CID 168974254) is ethyl 2-methyl-4-[3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanoylamino]imidazole-1-carboxylate.
What is the SMILES notation for ethyl 2-methyl-4-[3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanoylamino]imidazole-1-carboxylate?
The canonical SMILES for ethyl 2-methyl-4-[3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanoylamino]imidazole-1-carboxylate is CCOC(=O)n1cc(NC(=O)CCNc2nccc3ccc(-c4noc(C)n4)cc23)nc1C.
What is the InChIKey of ethyl 2-methyl-4-[3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanoylamino]imidazole-1-carboxylate?
The InChIKey is RTOQRRHYGDIHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O4/c1-4-32-22(31)29-12-18(25-13(29)2)27-19(30)8-10-24-21-17-11-16(20-26-14(3)33-28-20)6-5-15(17)7-9-23-21/h5-7,9,11-12H,4,8,10H2,1-3H3,(H,23,24)(H,27,30).
What are the key properties of ethyl 2-methyl-4-[3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanoylamino]imidazole-1-carboxylate?
ethyl 2-methyl-4-[3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanoylamino]imidazole-1-carboxylate has a molecular weight of 449.47 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-[3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanoylamino]imidazole-1-carboxylate is sourced from PubChem (CID 168974254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).