1-(2-chlorophenyl)-4-[[1,2-dimethyl-5-[[4-(4-methyl-2-pyridinyl)piperazin-1-yl]methyl]pyrrol-3-yl]methyl]piperazine;2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-1-methylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[[5-[(2S)-4-(3-cyanophenyl)-2-methylpiperazine-1-carbonyl]-1-methylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[4-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile;2-[4-[[1,2-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile

C145H168ClN35O4 — CID 158801653

About 1-(2-chlorophenyl)-4-[[1,2-dimethyl-5-[[4-(4-methyl-2-pyridinyl)piperazin-1-yl]methyl]pyrrol-3-yl]methyl]piperazine;2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-1-methylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[[5-[(2S)-4-(3-cyanophenyl)-2-methylpiperazine-1-carbonyl]-1-methylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[4-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile;2-[4-[[1,2-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile

1-(2-chlorophenyl)-4-[[1,2-dimethyl-5-[[4-(4-methyl-2-pyridinyl)piperazin-1-yl]methyl]pyrrol-3-yl]methyl]piperazine;2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-1-methylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[[5-[(2S)-4-(3-cyanophenyl)-2-methylpiperazine-1-carbonyl]-1-methylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[4-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile;2-[4-[[1,2-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile (PubChem CID 158801653) has the molecular formula C145H168ClN35O4 and a molecular weight of 2500.63 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-4-[[1,2-dimethyl-5-[[4-(4-methyl-2-pyridinyl)piperazin-1-yl]methyl]pyrrol-3-yl]methyl]piperazine;2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-1-methylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[[5-[(2S)-4-(3-cyanophenyl)-2-methylpiperazine-1-carbonyl]-1-methylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[4-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile;2-[4-[[1,2-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 1-(2-chlorophenyl)-4-[[1,2-dimethyl-5-[[4-(4-methyl-2-pyridinyl)piperazin-1-yl]methyl]pyrrol-3-yl]methyl]piperazine;2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-1-methylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[[5-[(2S)-4-(3-cyanophenyl)-2-methylpiperazine-1-carbonyl]-1-methylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[4-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile;2-[4-[[1,2-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile
• PubChem CID: 158801653
• Molecular Formula: C145H168ClN35O4
• Molecular Weight: 2500.63 g/mol
• Exact Mass: 2498.37
• IUPAC Name: 1-(2-chlorophenyl)-4-[[1,2-dimethyl-5-[[4-(4-methyl-2-pyridinyl)piperazin-1-yl]methyl]pyrrol-3-yl]methyl]piperazine;2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-1-methylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[[5-[(2S)-4-(3-cyanophenyl)-2-methylpiperazine-1-carbonyl]-1-methylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[4-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile;2-[4-[[1,2-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile
• SMILES: C[C@H]1CN(c2cccc(C#N)c2)CCN1C(=O)c1cc(CN2CCN(c3ccccc3C#N)CC2)cn1C.C[C@H]1CN(c2ccccc2C#N)CCN1C(=O)c1cc(CN2CCN(c3ccccc3C#N)CC2)cn1C.Cc1c(CN2CCN(c3ccccc3C#N)CC2)cc(C(=O)N2CCN(c3ccccn3)CC2)n1C.Cc1c(CN2CCN(c3ccccc3C#N)CC2)cc(C(=O)N2CCN(c3ncccc3C#N)CC2)n1C.Cc1ccnc(N2CCN(Cc3cc(CN4CCN(c5ccccc5Cl)CC4)c(C)n3C)CC2)c1
• InChI: InChI=1S/2C30H33N7O.C29H32N8O.C28H37ClN6.C28H33N7O/c1-23-20-36(28-10-6-4-8-26(28)19-32)15-16-37(23)30(38)29-17-24(21-33(29)2)22-34-11-13-35(14-12-34)27-9-5-3-7-25(27)18-31;1-23-20-36(27-8-5-6-24(16-27)18-31)14-15-37(23)30(38)29-17-25(21-33(29)2)22-34-10-12-35(13-11-34)28-9-4-3-7-26(28)19-32;1-22-25(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)28-24(20-31)7-5-9-32-28;1-22-8-9-30-28(18-22)35-16-12-33(13-17-35)21-25-19-24(23(2)31(25)3)20-32-10-14-34(15-11-32)27-7-5-4-6-26(27)29;1-22-24(21-32-11-13-33(14-12-32)25-8-4-3-7-23(25)20-29)19-26(31(22)2)28(36)35-17-15-34(16-18-35)27-9-5-6-10-30-27/h3-10,17,21,23H,11-16,20,22H2,1-2H3;3-9,16-17,21,23H,10-15,20,22H2,1-2H3;3-9,18H,10-17,21H2,1-2H3;4-9,18-19H,10-17,20-21H2,1-3H3;3-10,19H,11-18,21H2,1-2H3/t2*23-;;;/m00.../s1
• InChIKey: ITOHDKNORMXGHK-ZAMAWZPESA-N
• XLogP: 16.86
• TPSA: 362.93 Ų
• H-Bond Acceptors: 35
• Rotatable Bonds: 26
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2500.63
LogP ≤ 5	16.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-4-[[1,2-dimethyl-5-[[4-(4-methyl-2-pyridinyl)piperazin-1-yl]methyl]pyrrol-3-yl]methyl]piperazine;2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-1-methylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[[5-[(2S)-4-(3-cyanophenyl)-2-methylpiperazine-1-carbonyl]-1-methylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[4-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile;2-[4-[[1,2-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile?

The IUPAC name of 1-(2-chlorophenyl)-4-[[1,2-dimethyl-5-[[4-(4-methyl-2-pyridinyl)piperazin-1-yl]methyl]pyrrol-3-yl]methyl]piperazine;2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-1-methylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[[5-[(2S)-4-(3-cyanophenyl)-2-methylpiperazine-1-carbonyl]-1-methylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[4-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile;2-[4-[[1,2-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile (CID 158801653) is 1-(2-chlorophenyl)-4-[[1,2-dimethyl-5-[[4-(4-methyl-2-pyridinyl)piperazin-1-yl]methyl]pyrrol-3-yl]methyl]piperazine;2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-1-methylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[[5-[(2S)-4-(3-cyanophenyl)-2-methylpiperazine-1-carbonyl]-1-methylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[4-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile;2-[4-[[1,2-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile.

What is the SMILES notation for 1-(2-chlorophenyl)-4-[[1,2-dimethyl-5-[[4-(4-methyl-2-pyridinyl)piperazin-1-yl]methyl]pyrrol-3-yl]methyl]piperazine;2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-1-methylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[[5-[(2S)-4-(3-cyanophenyl)-2-methylpiperazine-1-carbonyl]-1-methylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[4-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile;2-[4-[[1,2-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile?

The canonical SMILES for 1-(2-chlorophenyl)-4-[[1,2-dimethyl-5-[[4-(4-methyl-2-pyridinyl)piperazin-1-yl]methyl]pyrrol-3-yl]methyl]piperazine;2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-1-methylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[[5-[(2S)-4-(3-cyanophenyl)-2-methylpiperazine-1-carbonyl]-1-methylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[4-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile;2-[4-[[1,2-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile is C[C@H]1CN(c2cccc(C#N)c2)CCN1C(=O)c1cc(CN2CCN(c3ccccc3C#N)CC2)cn1C.C[C@H]1CN(c2ccccc2C#N)CCN1C(=O)c1cc(CN2CCN(c3ccccc3C#N)CC2)cn1C.Cc1c(CN2CCN(c3ccccc3C#N)CC2)cc(C(=O)N2CCN(c3ccccn3)CC2)n1C.Cc1c(CN2CCN(c3ccccc3C#N)CC2)cc(C(=O)N2CCN(c3ncccc3C#N)CC2)n1C.Cc1ccnc(N2CCN(Cc3cc(CN4CCN(c5ccccc5Cl)CC4)c(C)n3C)CC2)c1.

What is the InChIKey of 1-(2-chlorophenyl)-4-[[1,2-dimethyl-5-[[4-(4-methyl-2-pyridinyl)piperazin-1-yl]methyl]pyrrol-3-yl]methyl]piperazine;2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-1-methylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[[5-[(2S)-4-(3-cyanophenyl)-2-methylpiperazine-1-carbonyl]-1-methylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[4-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile;2-[4-[[1,2-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile?

The InChIKey is ITOHDKNORMXGHK-ZAMAWZPESA-N. The full InChI is InChI=1S/2C30H33N7O.C29H32N8O.C28H37ClN6.C28H33N7O/c1-23-20-36(28-10-6-4-8-26(28)19-32)15-16-37(23)30(38)29-17-24(21-33(29)2)22-34-11-13-35(14-12-34)27-9-5-3-7-25(27)18-31;1-23-20-36(27-8-5-6-24(16-27)18-31)14-15-37(23)30(38)29-17-25(21-33(29)2)22-34-10-12-35(13-11-34)28-9-4-3-7-26(28)19-32;1-22-25(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)28-24(20-31)7-5-9-32-28;1-22-8-9-30-28(18-22)35-16-12-33(13-17-35)21-25-19-24(23(2)31(25)3)20-32-10-14-34(15-11-32)27-7-5-4-6-26(27)29;1-22-24(21-32-11-13-33(14-12-32)25-8-4-3-7-23(25)20-29)19-26(31(22)2)28(36)35-17-15-34(16-18-35)27-9-5-6-10-30-27/h3-10,17,21,23H,11-16,20,22H2,1-2H3;3-9,16-17,21,23H,10-15,20,22H2,1-2H3;3-9,18H,10-17,21H2,1-2H3;4-9,18-19H,10-17,20-21H2,1-3H3;3-10,19H,11-18,21H2,1-2H3/t2*23-;;;/m00.../s1.

What are the key properties of 1-(2-chlorophenyl)-4-[[1,2-dimethyl-5-[[4-(4-methyl-2-pyridinyl)piperazin-1-yl]methyl]pyrrol-3-yl]methyl]piperazine;2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-1-methylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[[5-[(2S)-4-(3-cyanophenyl)-2-methylpiperazine-1-carbonyl]-1-methylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[4-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile;2-[4-[[1,2-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile?

1-(2-chlorophenyl)-4-[[1,2-dimethyl-5-[[4-(4-methyl-2-pyridinyl)piperazin-1-yl]methyl]pyrrol-3-yl]methyl]piperazine;2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-1-methylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[[5-[(2S)-4-(3-cyanophenyl)-2-methylpiperazine-1-carbonyl]-1-methylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[4-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile;2-[4-[[1,2-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile has a molecular weight of 2500.63 g/mol, XLogP of 16.86, 26 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chlorophenyl)-4-[[1,2-dimethyl-5-[[4-(4-methyl-2-pyridinyl)piperazin-1-yl]methyl]pyrrol-3-yl]methyl]piperazine;2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-1-methylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[[5-[(2S)-4-(3-cyanophenyl)-2-methylpiperazine-1-carbonyl]-1-methylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[4-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile;2-[4-[[1,2-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 158801653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).