2-[2-[2-[4-[2-[3-pyridin-4-yl-1-(3,4,5-trimethoxyphenyl)carbonyl-pyrrolidin-3-yl]ethyl]-1,4-diazepan-1-yl]benzimidazol-1-yl]ethoxy]ethanenitrile

Systemtic Name: 2-[2-[2-[4-[2-[3-pyridin-4-yl-1-(3,4,5-trimethoxyphenyl)carbonyl-pyrrolidin-3-yl]ethyl]-1,4-diazepan-1-yl]benzimidazol-1-yl]ethoxy]ethanenitrile Openeye Name: 2-[2-[2-[4-[2-[3-(4-pyridyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-1,4-diazepan-1-yl]benzimidazol-1-yl]ethoxy]acetonitrile CAS Name: 2-[2-[2-[4-[2-[1-[oxo-(3,4,5-trimethoxyphenyl)methyl]-3-pyridin-4-yl-3-pyrrolidinyl]ethyl]-1,4-diazepan-1-yl]-1-benzimidazolyl]ethoxy]acetonitrile IUPAC Name: 2-[2-[2-[4-[2-[3-pyridin-4-yl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-1,4-diazepan-1-yl]benzimidazol-1-yl]ethoxy]acetonitrile Traditional Name: 2-[2-[2-[4-[2-[3-(4-pyridyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-1,4-diazepan-1-yl]benzimidazol-1-yl]ethoxy]acetonitrile Formula: C37H45N7O5 MolecularWeight: 667.7971

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1OC)OC)C(=O)N2CCC(C2)(CCN3CCCN(CC3)C4=NC5=CC=CC=C5N4CCOCC#N)C6=CC=NC=C6

Isomeric SMILES

COC1=CC(=CC(=C1OC)OC)C(=O)N2CCC(C2)(CCN3CCCN(CC3)C4=NC5=CC=CC=C5N4CCOCC#N)C6=CC=NC=C6

InChI

InChI=1S/C37H45N7O5/c1-46-32-25-28(26-33(47-2)34(32)48-3)35(45)43-19-12-37(27-43,29-9-14-39-15-10-29)11-18-41-16-6-17-42(21-20-41)36-40-30-7-4-5-8-31(30)44(36)22-24-49-23-13-38/h4-5,7-10,14-15,25-26H,6,11-12,16-24,27H2,1-3H3