2-(4-benzoylpiperazin-1-yl)-1-[3-chloro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-(4-benzoylpiperazin-1-yl)-1-[3-methoxy-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3,5-dichloro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone

C105H136Cl3N13O11 — CID 161186380

About 2-(4-benzoylpiperazin-1-yl)-1-[3-chloro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-(4-benzoylpiperazin-1-yl)-1-[3-methoxy-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3,5-dichloro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone

2-(4-benzoylpiperazin-1-yl)-1-[3-chloro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-(4-benzoylpiperazin-1-yl)-1-[3-methoxy-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3,5-dichloro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone (PubChem CID 161186380) has the molecular formula C105H136Cl3N13O11 and a molecular weight of 1862.68 g/mol. Its IUPAC name is 2-(4-benzoylpiperazin-1-yl)-1-[3-chloro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-(4-benzoylpiperazin-1-yl)-1-[3-methoxy-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3,5-dichloro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-(4-benzoylpiperazin-1-yl)-1-[3-chloro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-(4-benzoylpiperazin-1-yl)-1-[3-methoxy-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3,5-dichloro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone
• PubChem CID: 161186380
• Molecular Formula: C105H136Cl3N13O11
• Molecular Weight: 1862.68 g/mol
• Exact Mass: 1859.95
• IUPAC Name: 2-(4-benzoylpiperazin-1-yl)-1-[3-chloro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-(4-benzoylpiperazin-1-yl)-1-[3-methoxy-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3,5-dichloro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone
• SMILES: COc1cc(C(=O)CN2CCN(C(=O)c3ccccc3)CC2)ccc1OCCCN1CCC[C@H]1C.C[C@@H]1CCCN1CCCOc1c(Cl)cc(C(=O)CN2CCN(c3ncccn3)CC2)cc1Cl.C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCCCc3ccccc32)cc1.C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(C(=O)c3ccccc3)CC2)cc1Cl
• InChI: InChI=1S/C28H37N3O4.C27H34ClN3O3.C26H34N2O2.C24H31Cl2N5O2/c1-22-8-6-13-30(22)14-7-19-35-26-12-11-24(20-27(26)34-2)25(32)21-29-15-17-31(18-16-29)28(33)23-9-4-3-5-10-23;1-21-7-5-12-30(21)13-6-18-34-26-11-10-23(19-24(26)28)25(32)20-29-14-16-31(17-15-29)27(33)22-8-3-2-4-9-22;1-21-8-6-17-27(21)18-7-19-30-24-14-12-23(13-15-24)26(29)20-28-16-5-4-10-22-9-2-3-11-25(22)28;1-18-5-2-8-30(18)9-4-14-33-23-20(25)15-19(16-21(23)26)22(32)17-29-10-12-31(13-11-29)24-27-6-3-7-28-24/h3-5,9-12,20,22H,6-8,13-19,21H2,1-2H3;2-4,8-11,19,21H,5-7,12-18,20H2,1H3;2-3,9,11-15,21H,4-8,10,16-20H2,1H3;3,6-7,15-16,18H,2,4-5,8-14,17H2,1H3/t22-;2*21-;18-/m1111/s1
• InChIKey: UTDCWTGTNVEAJF-IZYJRADJSA-N
• XLogP: 16.83
• TPSA: 209.99 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 36
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1862.68
LogP ≤ 5	16.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzoylpiperazin-1-yl)-1-[3-chloro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-(4-benzoylpiperazin-1-yl)-1-[3-methoxy-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3,5-dichloro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone?

The IUPAC name of 2-(4-benzoylpiperazin-1-yl)-1-[3-chloro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-(4-benzoylpiperazin-1-yl)-1-[3-methoxy-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3,5-dichloro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone (CID 161186380) is 2-(4-benzoylpiperazin-1-yl)-1-[3-chloro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-(4-benzoylpiperazin-1-yl)-1-[3-methoxy-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3,5-dichloro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone.

What is the SMILES notation for 2-(4-benzoylpiperazin-1-yl)-1-[3-chloro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-(4-benzoylpiperazin-1-yl)-1-[3-methoxy-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3,5-dichloro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone?

The canonical SMILES for 2-(4-benzoylpiperazin-1-yl)-1-[3-chloro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-(4-benzoylpiperazin-1-yl)-1-[3-methoxy-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3,5-dichloro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone is COc1cc(C(=O)CN2CCN(C(=O)c3ccccc3)CC2)ccc1OCCCN1CCC[C@H]1C.C[C@@H]1CCCN1CCCOc1c(Cl)cc(C(=O)CN2CCN(c3ncccn3)CC2)cc1Cl.C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCCCc3ccccc32)cc1.C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(C(=O)c3ccccc3)CC2)cc1Cl.

What is the InChIKey of 2-(4-benzoylpiperazin-1-yl)-1-[3-chloro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-(4-benzoylpiperazin-1-yl)-1-[3-methoxy-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3,5-dichloro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone?

The InChIKey is UTDCWTGTNVEAJF-IZYJRADJSA-N. The full InChI is InChI=1S/C28H37N3O4.C27H34ClN3O3.C26H34N2O2.C24H31Cl2N5O2/c1-22-8-6-13-30(22)14-7-19-35-26-12-11-24(20-27(26)34-2)25(32)21-29-15-17-31(18-16-29)28(33)23-9-4-3-5-10-23;1-21-7-5-12-30(21)13-6-18-34-26-11-10-23(19-24(26)28)25(32)20-29-14-16-31(17-15-29)27(33)22-8-3-2-4-9-22;1-21-8-6-17-27(21)18-7-19-30-24-14-12-23(13-15-24)26(29)20-28-16-5-4-10-22-9-2-3-11-25(22)28;1-18-5-2-8-30(18)9-4-14-33-23-20(25)15-19(16-21(23)26)22(32)17-29-10-12-31(13-11-29)24-27-6-3-7-28-24/h3-5,9-12,20,22H,6-8,13-19,21H2,1-2H3;2-4,8-11,19,21H,5-7,12-18,20H2,1H3;2-3,9,11-15,21H,4-8,10,16-20H2,1H3;3,6-7,15-16,18H,2,4-5,8-14,17H2,1H3/t22-;2*21-;18-/m1111/s1.

What are the key properties of 2-(4-benzoylpiperazin-1-yl)-1-[3-chloro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-(4-benzoylpiperazin-1-yl)-1-[3-methoxy-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3,5-dichloro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone?

2-(4-benzoylpiperazin-1-yl)-1-[3-chloro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-(4-benzoylpiperazin-1-yl)-1-[3-methoxy-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3,5-dichloro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone has a molecular weight of 1862.68 g/mol, XLogP of 16.83, 36 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-benzoylpiperazin-1-yl)-1-[3-chloro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-(4-benzoylpiperazin-1-yl)-1-[3-methoxy-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3,5-dichloro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone is sourced from PubChem (CID 161186380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).