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

Systemtic Name: ethyl (3S)-3-[2-[2,4-bis(oxidanylidene)-6-piperazin-1-yl-1H-quinazolin-3-yl]ethanoylamino]pent-4-ynoate Openeye Name: ethyl (3S)-3-[[2-(2,4-dioxo-6-piperazin-1-yl-1H-quinazolin-3-yl)acetyl]amino]pent-4-ynoate CAS Name: (3S)-3-[[2-[2,4-dioxo-6-(1-piperazinyl)-1H-quinazolin-3-yl]-1-oxoethyl]amino]-4-pentynoic acid ethyl ester IUPAC Name: ethyl (3S)-3-[[2-(2,4-dioxo-6-piperazin-1-yl-1H-quinazolin-3-yl)acetyl]amino]pent-4-ynoate Traditional Name: (3S)-3-[[2-(2,4-diketo-6-piperazino-1H-quinazolin-3-yl)acetyl]amino]pent-4-ynoic acid ethyl ester Formula: C21H25N5O5 MolecularWeight: 427.4537

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CC(C#C)NC(=O)CN1C(=O)C2=C(C=CC(=C2)N3CCNCC3)NC1=O

Isomeric SMILES

CCOC(=O)C[C@@H](C#C)NC(=O)CN1C(=O)C2=C(C=CC(=C2)N3CCNCC3)NC1=O

InChI

InChI=1S/C21H25N5O5/c1-3-14(11-19(28)31-4-2)23-18(27)13-26-20(29)16-12-15(25-9-7-22-8-10-25)5-6-17(16)24-21(26)30/h1,5-6,12,14,22H,4,7-11,13H2,2H3,(H,23,27)(H,24,30)/t14-/m1/s1