About 3-[(3S)-4-[4-[[4-(2-chlorophenyl)-1,4-diazepan-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3-ethynylphenyl)-1,4-diazepan-1-yl]methanone;[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;6-[4-[4-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]pyridine-2-carbonitrile;3-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carbonitrile;2-[4-[[1,2-dimethyl-5-[(2S)-2-methyl-4-pyridin-2-ylpiperazine-1-carbonyl]pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile
3-[(3S)-4-[4-[[4-(2-chlorophenyl)-1,4-diazepan-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3-ethynylphenyl)-1,4-diazepan-1-yl]methanone;[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;6-[4-[4-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]pyridine-2-carbonitrile;3-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carbonitrile;2-[4-[[1,2-dimethyl-5-[(2S)-2-methyl-4-pyridin-2-ylpiperazine-1-carbonyl]pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile (PubChem CID 159554618) has the molecular formula C175H203Cl3N40O6
and a molecular weight of 3069.18 g/mol. Its IUPAC name is 3-[(3S)-4-[4-[[4-(2-chlorophenyl)-1,4-diazepan-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3-ethynylphenyl)-1,4-diazepan-1-yl]methanone;[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;6-[4-[4-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]pyridine-2-carbonitrile;3-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carbonitrile;2-[4-[[1,2-dimethyl-5-[(2S)-2-methyl-4-pyridin-2-ylpiperazine-1-carbonyl]pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile.
Frequently Asked Questions
What is the IUPAC name of 3-[(3S)-4-[4-[[4-(2-chlorophenyl)-1,4-diazepan-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3-ethynylphenyl)-1,4-diazepan-1-yl]methanone;[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;6-[4-[4-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]pyridine-2-carbonitrile;3-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carbonitrile;2-[4-[[1,2-dimethyl-5-[(2S)-2-methyl-4-pyridin-2-ylpiperazine-1-carbonyl]pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 3-[(3S)-4-[4-[[4-(2-chlorophenyl)-1,4-diazepan-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3-ethynylphenyl)-1,4-diazepan-1-yl]methanone;[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;6-[4-[4-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]pyridine-2-carbonitrile;3-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carbonitrile;2-[4-[[1,2-dimethyl-5-[(2S)-2-methyl-4-pyridin-2-ylpiperazine-1-carbonyl]pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile (CID 159554618) is 3-[(3S)-4-[4-[[4-(2-chlorophenyl)-1,4-diazepan-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3-ethynylphenyl)-1,4-diazepan-1-yl]methanone;[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;6-[4-[4-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]pyridine-2-carbonitrile;3-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carbonitrile;2-[4-[[1,2-dimethyl-5-[(2S)-2-methyl-4-pyridin-2-ylpiperazine-1-carbonyl]pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-[(3S)-4-[4-[[4-(2-chlorophenyl)-1,4-diazepan-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3-ethynylphenyl)-1,4-diazepan-1-yl]methanone;[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;6-[4-[4-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]pyridine-2-carbonitrile;3-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carbonitrile;2-[4-[[1,2-dimethyl-5-[(2S)-2-methyl-4-pyridin-2-ylpiperazine-1-carbonyl]pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 3-[(3S)-4-[4-[[4-(2-chlorophenyl)-1,4-diazepan-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3-ethynylphenyl)-1,4-diazepan-1-yl]methanone;[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;6-[4-[4-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]pyridine-2-carbonitrile;3-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carbonitrile;2-[4-[[1,2-dimethyl-5-[(2S)-2-methyl-4-pyridin-2-ylpiperazine-1-carbonyl]pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile is C#Cc1cccc(N2CCCN(C(=O)c3cc(CN4CCN(c5ccccc5Cl)CC4)c(C)n3C)CC2)c1.Cc1c(CN2CCCN(c3ccccc3Cl)CC2)cc(C(=O)N2CCN(c3cccc(C#N)c3)C[C@@H]2C)n1C.Cc1c(CN2CCN(c3ccccc3C#N)CC2)cc(C(=O)N2CCN(c3cccc(C#N)n3)CC2)n1C.Cc1c(CN2CCN(c3ccccc3C#N)CC2)cc(C(=O)N2CCN(c3ccccn3)C[C@@H]2C)n1C.Cc1c(CN2CCN(c3ncccc3Cl)CC2)cc(C(=O)N2CCN(c3ccccn3)CC2)n1C.Cn1c(C(=O)N2CCN(c3ccccc3)CC2)cc(CN2CCN(c3ccccc3C#N)CC2)c1C#N.
What is the InChIKey of 3-[(3S)-4-[4-[[4-(2-chlorophenyl)-1,4-diazepan-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3-ethynylphenyl)-1,4-diazepan-1-yl]methanone;[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;6-[4-[4-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]pyridine-2-carbonitrile;3-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carbonitrile;2-[4-[[1,2-dimethyl-5-[(2S)-2-methyl-4-pyridin-2-ylpiperazine-1-carbonyl]pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile?
The InChIKey is MFVFMWBTZCPAAT-KEYUANCFSA-N. The full InChI is InChI=1S/C31H37ClN6O.C31H36ClN5O.C29H32N8O.C29H35N7O.C29H31N7O.C26H32ClN7O/c1-23-21-37(27-9-6-8-25(18-27)20-33)16-17-38(23)31(39)30-19-26(24(2)34(30)3)22-35-12-7-13-36(15-14-35)29-11-5-4-10-28(29)32;1-4-25-9-7-10-27(21-25)35-13-8-14-37(20-19-35)31(38)30-22-26(24(2)33(30)3)23-34-15-17-36(18-16-34)29-12-6-5-11-28(29)32;1-22-24(21-34-10-12-35(13-11-34)26-8-4-3-6-23(26)19-30)18-27(33(22)2)29(38)37-16-14-36(15-17-37)28-9-5-7-25(20-31)32-28;1-22-20-35(28-10-6-7-11-31-28)16-17-36(22)29(37)27-18-25(23(2)32(27)3)21-33-12-14-34(15-13-33)26-9-5-4-8-24(26)19-30;1-32-27(29(37)36-17-15-34(16-18-36)25-8-3-2-4-9-25)19-24(28(32)21-31)22-33-11-13-35(14-12-33)26-10-6-5-7-23(26)20-30;1-20-21(19-31-10-12-33(13-11-31)25-22(27)6-5-9-29-25)18-23(30(20)2)26(35)34-16-14-32(15-17-34)24-7-3-4-8-28-24/h4-6,8-11,18-19,23H,7,12-17,21-22H2,1-3H3;1,5-7,9-12,21-22H,8,13-20,23H2,2-3H3;3-9,18H,10-17,21H2,1-2H3;4-11,18,22H,12-17,20-21H2,1-3H3;2-10,19H,11-18,22H2,1H3;3-9,18H,10-17,19H2,1-2H3/t23-;;;22-;;/m0..0../s1.
What are the key properties of 3-[(3S)-4-[4-[[4-(2-chlorophenyl)-1,4-diazepan-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3-ethynylphenyl)-1,4-diazepan-1-yl]methanone;[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;6-[4-[4-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]pyridine-2-carbonitrile;3-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carbonitrile;2-[4-[[1,2-dimethyl-5-[(2S)-2-methyl-4-pyridin-2-ylpiperazine-1-carbonyl]pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile?
3-[(3S)-4-[4-[[4-(2-chlorophenyl)-1,4-diazepan-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3-ethynylphenyl)-1,4-diazepan-1-yl]methanone;[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;6-[4-[4-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]pyridine-2-carbonitrile;3-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carbonitrile;2-[4-[[1,2-dimethyl-5-[(2S)-2-methyl-4-pyridin-2-ylpiperazine-1-carbonyl]pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile has a molecular weight of 3069.18 g/mol, XLogP of 21.71, 30 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-4-[4-[[4-(2-chlorophenyl)-1,4-diazepan-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3-ethynylphenyl)-1,4-diazepan-1-yl]methanone;[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;6-[4-[4-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]pyridine-2-carbonitrile;3-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carbonitrile;2-[4-[[1,2-dimethyl-5-[(2S)-2-methyl-4-pyridin-2-ylpiperazine-1-carbonyl]pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 159554618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).