N-(1,3-benzodioxol-5-ylmethyl)-7-[(3S)-3-methylpiperazin-1-yl]-6-nitro-quinazolin-4-amine

Systemtic Name: N-(1,3-benzodioxol-5-ylmethyl)-7-[(3S)-3-methylpiperazin-1-yl]-6-nitro-quinazolin-4-amine Openeye Name: N-(1,3-benzodioxol-5-ylmethyl)-7-[(3S)-3-methylpiperazin-1-yl]-6-nitro-quinazolin-4-amine CAS Name: N-(1,3-benzodioxol-5-ylmethyl)-7-[(3S)-3-methyl-1-piperazinyl]-6-nitro-4-quinazolinamine IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-7-[(3S)-3-methylpiperazin-1-yl]-6-nitroquinazolin-4-amine Traditional Name: [7-[(3S)-3-methylpiperazino]-6-nitro-quinazolin-4-yl]-piperonyl-amine Formula: C21H22N6O4 MolecularWeight: 422.43718

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1CN(CCN1)C2=C(C=C3C(=C2)N=CN=C3NCC4=CC5=C(C=C4)OCO5)[N+](=O)[O-]

Isomeric SMILES

C[C@H]1CN(CCN1)C2=C(C=C3C(=C2)N=CN=C3NCC4=CC5=C(C=C4)OCO5)[N+](=O)[O-]

InChI

InChI=1S/C21H22N6O4/c1-13-10-26(5-4-22-13)17-8-16-15(7-18(17)27(28)29)21(25-11-24-16)23-9-14-2-3-19-20(6-14)31-12-30-19/h2-3,6-8,11,13,22H,4-5,9-10,12H2,1H3,(H,23,24,25)/t13-/m0/s1