[1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropyl-pyrazol-4-yl]-(4-methyl-1,4-diazepan-4-ium-1-yl)methanone

Systemtic Name: [1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropyl-pyrazol-4-yl]-(4-methyl-1,4-diazepan-4-ium-1-yl)methanone Openeye Name: [1-[4-(benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropyl-pyrazol-4-yl]-(4-methyl-1,4-diazepan-4-ium-1-yl)methanone CAS Name: [1-[4-(2-benzofuranyl)-2-pyrimidinyl]-5-cyclopropyl-4-pyrazolyl]-(4-methyl-1,4-diazepan-4-ium-1-yl)methanone IUPAC Name: [1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropylpyrazol-4-yl]-(4-methyl-1,4-diazepan-4-ium-1-yl)methanone Traditional Name: [1-[4-(benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropyl-pyrazol-4-yl]-(4-methyl-1,4-diazepan-4-ium-1-yl)methanone Formula: C25H27N6O2+ MolecularWeight: 443.52088

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCCN(CC1)C(=O)C2=C(N(N=C2)C3=NC=CC(=N3)C4=CC5=CC=CC=C5O4)C6CC6

Isomeric SMILES

C[NH+]1CCCN(CC1)C(=O)C2=C(N(N=C2)C3=NC=CC(=N3)C4=CC5=CC=CC=C5O4)C6CC6

InChI

InChI=1S/C25H26N6O2/c1-29-11-4-12-30(14-13-29)24(32)19-16-27-31(23(19)17-7-8-17)25-26-10-9-20(28-25)22-15-18-5-2-3-6-21(18)33-22/h2-3,5-6,9-10,15-17H,4,7-8,11-14H2,1H3/p+1