ethyl (3S)-3-[2-(4-oxidanylidene-6-piperazin-1-yl-quinazolin-3-yl)ethanoylamino]pent-4-ynoate

Systemtic Name: ethyl (3S)-3-[2-(4-oxidanylidene-6-piperazin-1-yl-quinazolin-3-yl)ethanoylamino]pent-4-ynoate Openeye Name: ethyl (3S)-3-[[2-(4-oxo-6-piperazin-1-yl-quinazolin-3-yl)acetyl]amino]pent-4-ynoate CAS Name: (3S)-3-[[1-oxo-2-[4-oxo-6-(1-piperazinyl)-3-quinazolinyl]ethyl]amino]-4-pentynoic acid ethyl ester IUPAC Name: ethyl (3S)-3-[[2-(4-oxo-6-piperazin-1-ylquinazolin-3-yl)acetyl]amino]pent-4-ynoate Traditional Name: (3S)-3-[[2-(4-keto-6-piperazino-quinazolin-3-yl)acetyl]amino]pent-4-ynoic acid ethyl ester Formula: C21H25N5O4 MolecularWeight: 411.4543

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CC(C#C)NC(=O)CN1C=NC2=C(C1=O)C=C(C=C2)N3CCNCC3

Isomeric SMILES

CCOC(=O)C[C@@H](C#C)NC(=O)CN1C=NC2=C(C1=O)C=C(C=C2)N3CCNCC3

InChI

InChI=1S/C21H25N5O4/c1-3-15(11-20(28)30-4-2)24-19(27)13-26-14-23-18-6-5-16(12-17(18)21(26)29)25-9-7-22-8-10-25/h1,5-6,12,14-15,22H,4,7-11,13H2,2H3,(H,24,27)/t15-/m1/s1