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

C21H18N6O3 — CID 168974662

IUPACN-(5-cyclopropyl-1,2-oxazol-3-yl)-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]prop-2-enamide
SMILESCc1nc(-c2ccc3ccnc(NC=CC(=O)Nc4cc(C5CC5)on4)c3c2)no1
InChIInChI=1S/C21H18N6O3/c1-12-24-20(27-29-12)15-5-2-13-6-8-22-21(16(13)10-15)23-9-7-19(28)25-18-11-17(30-26-18)14-3-4-14/h2,5-11,14H,3-4H2,1H3,(H,22,23)(H,25,26,28)
InChIKeySOVNYFVGXDBOCT-UHFFFAOYSA-N
MW402.41 g/mol
LogP4.02
Rot. Bonds6

About 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

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 (PubChem CID 168974662) has the molecular formula C21H18N6O3 and a molecular weight of 402.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(5-cyclopropyl-1,2-oxazol-3-yl)-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]prop-2-enamide
PubChem CID168974662
Molecular FormulaC21H18N6O3
Molecular Weight402.41 g/mol
Exact Mass402.14
IUPAC NameN-(5-cyclopropyl-1,2-oxazol-3-yl)-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]prop-2-enamide
SMILESCc1nc(-c2ccc3ccnc(NC=CC(=O)Nc4cc(C5CC5)on4)c3c2)no1
InChIInChI=1S/C21H18N6O3/c1-12-24-20(27-29-12)15-5-2-13-6-8-22-21(16(13)10-15)23-9-7-19(28)25-18-11-17(30-26-18)14-3-4-14/h2,5-11,14H,3-4H2,1H3,(H,22,23)(H,25,26,28)
InChIKeySOVNYFVGXDBOCT-UHFFFAOYSA-N
XLogP4.02
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-(4-propoxy-1H-benzimidazol-2-yl)prop-2-enamide
CID 171559897
methyl 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]cyclobutane-1-carboxylate
CID 168974236
(2S)-2-hydroxy-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanoic acid
CID 171559970
(Z)-2-hydroxy-N-[4-methyl-5-(2-methylpropyl)-1,3-thiazol-2-yl]-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]prop-2-enamide
CID 168974524
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
ethyl 2-methyl-4-[3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanoylamino]imidazole-1-carboxylate
CID 168974254
3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-(1-methyl-5-pentylpyrazol-3-yl)cyclobutane-1-carboxamide
CID 168974178
formic acid;N-[4-methyl-5-(2-methylpropyl)thiophen-2-yl]-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]cyclobutane-1-carboxamide
CID 168974227
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
[(3S)-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 168974589
tert-butyl 2-[[(2S)-2-hydroxy-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 168974432
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(-c2ccc3ccnc(NC=CC(=O)Nc4cc(C5CC5)on4)c3c2)no1.
What is the InChIKey of 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?
The InChIKey is SOVNYFVGXDBOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O3/c1-12-24-20(27-29-12)15-5-2-13-6-8-22-21(16(13)10-15)23-9-7-19(28)25-18-11-17(30-26-18)14-3-4-14/h2,5-11,14H,3-4H2,1H3,(H,22,23)(H,25,26,28).
What are the key properties of 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?
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 has a molecular weight of 402.41 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168974662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).