1-[(3R,5S)-4-[2-[4-[1-(5-bromo-4-methoxy-2-pyridinyl)piperidin-4-yl]phenoxy]ethyl]-3,5-dimethylpiperazin-1-yl]ethanone;2-chloro-4-methoxypyridine;2-chloro-1H-pyridin-4-one;iodomethane;1-[(3R,5S)-4-[2-[4-[1-(4-methoxy-2-pyridinyl)piperidin-4-yl]phenoxy]ethyl]-3,5-dimethylpiperazin-1-yl]ethanone;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one;(3R,5S)-1,3,5-trimethyl-4-[2-(4-piperidin-4-ylphenoxy)ethyl]piperazin-2-one

C107H144BBrCl2IN15O15S — CID 163652964

About 1-[(3R,5S)-4-[2-[4-[1-(5-bromo-4-methoxy-2-pyridinyl)piperidin-4-yl]phenoxy]ethyl]-3,5-dimethylpiperazin-1-yl]ethanone;2-chloro-4-methoxypyridine;2-chloro-1H-pyridin-4-one;iodomethane;1-[(3R,5S)-4-[2-[4-[1-(4-methoxy-2-pyridinyl)piperidin-4-yl]phenoxy]ethyl]-3,5-dimethylpiperazin-1-yl]ethanone;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one;(3R,5S)-1,3,5-trimethyl-4-[2-(4-piperidin-4-ylphenoxy)ethyl]piperazin-2-one

1-[(3R,5S)-4-[2-[4-[1-(5-bromo-4-methoxy-2-pyridinyl)piperidin-4-yl]phenoxy]ethyl]-3,5-dimethylpiperazin-1-yl]ethanone;2-chloro-4-methoxypyridine;2-chloro-1H-pyridin-4-one;iodomethane;1-[(3R,5S)-4-[2-[4-[1-(4-methoxy-2-pyridinyl)piperidin-4-yl]phenoxy]ethyl]-3,5-dimethylpiperazin-1-yl]ethanone;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one;(3R,5S)-1,3,5-trimethyl-4-[2-(4-piperidin-4-ylphenoxy)ethyl]piperazin-2-one (PubChem CID 163652964) has the molecular formula C107H144BBrCl2IN15O15S and a molecular weight of 2201.01 g/mol. Its IUPAC name is 1-[(3R,5S)-4-[2-[4-[1-(5-bromo-4-methoxy-2-pyridinyl)piperidin-4-yl]phenoxy]ethyl]-3,5-dimethylpiperazin-1-yl]ethanone;2-chloro-4-methoxypyridine;2-chloro-1H-pyridin-4-one;iodomethane;1-[(3R,5S)-4-[2-[4-[1-(4-methoxy-2-pyridinyl)piperidin-4-yl]phenoxy]ethyl]-3,5-dimethylpiperazin-1-yl]ethanone;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one;(3R,5S)-1,3,5-trimethyl-4-[2-(4-piperidin-4-ylphenoxy)ethyl]piperazin-2-one.

Molecular Properties

• Compound Name: 1-[(3R,5S)-4-[2-[4-[1-(5-bromo-4-methoxy-2-pyridinyl)piperidin-4-yl]phenoxy]ethyl]-3,5-dimethylpiperazin-1-yl]ethanone;2-chloro-4-methoxypyridine;2-chloro-1H-pyridin-4-one;iodomethane;1-[(3R,5S)-4-[2-[4-[1-(4-methoxy-2-pyridinyl)piperidin-4-yl]phenoxy]ethyl]-3,5-dimethylpiperazin-1-yl]ethanone;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one;(3R,5S)-1,3,5-trimethyl-4-[2-(4-piperidin-4-ylphenoxy)ethyl]piperazin-2-one
• PubChem CID: 163652964
• Molecular Formula: C107H144BBrCl2IN15O15S
• Molecular Weight: 2201.01 g/mol
• Exact Mass: 2197.84
• IUPAC Name: 1-[(3R,5S)-4-[2-[4-[1-(5-bromo-4-methoxy-2-pyridinyl)piperidin-4-yl]phenoxy]ethyl]-3,5-dimethylpiperazin-1-yl]ethanone;2-chloro-4-methoxypyridine;2-chloro-1H-pyridin-4-one;iodomethane;1-[(3R,5S)-4-[2-[4-[1-(4-methoxy-2-pyridinyl)piperidin-4-yl]phenoxy]ethyl]-3,5-dimethylpiperazin-1-yl]ethanone;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one;(3R,5S)-1,3,5-trimethyl-4-[2-(4-piperidin-4-ylphenoxy)ethyl]piperazin-2-one
• SMILES: CI.COc1cc(N2CCC(c3ccc(OCCN4[C@H](C)CN(C(C)=O)C[C@@H]4C)cc3)CC2)ncc1Br.COc1ccnc(Cl)c1.COc1ccnc(N2CCC(c3ccc(OCCN4[C@H](C)CN(C(C)=O)C[C@@H]4C)cc3)CC2)c1.C[C@@H]1C(=O)N(C)C[C@H](C)N1CCOc1ccc(C2CCNCC2)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(B4OC(C)(C)C(C)(C)O4)cn(C)c(=O)c32)cc1.O=c1cc[nH]c(Cl)c1
• InChI: InChI=1S/C27H37BrN4O3.C27H38N4O3.C21H25BN2O5S.C20H31N3O2.C6H6ClNO.C5H4ClNO.CH3I/c1-19-17-31(21(3)33)18-20(2)32(19)13-14-35-24-7-5-22(6-8-24)23-9-11-30(12-10-23)27-15-26(34-4)25(28)16-29-27;1-20-18-30(22(3)32)19-21(2)31(20)15-16-34-25-7-5-23(6-8-25)24-10-13-29(14-11-24)27-17-26(33-4)9-12-28-27;1-14-7-9-15(10-8-14)30(26,27)24-12-11-16-17(13-23(6)19(25)18(16)24)22-28-20(2,3)21(4,5)29-22;1-15-14-22(3)20(24)16(2)23(15)12-13-25-19-6-4-17(5-7-19)18-8-10-21-11-9-18;1-9-5-2-3-8-6(7)4-5;6-5-3-4(8)1-2-7-5;1-2/h5-8,15-16,19-20,23H,9-14,17-18H2,1-4H3;5-9,12,17,20-21,24H,10-11,13-16,18-19H2,1-4H3;7-13H,1-6H3;4-7,15-16,18,21H,8-14H2,1-3H3;2-4H,1H3;1-3H,(H,7,8);1H3/t19-,20+;20-,21+;;15-,16+;;;/m...0.../s1
• InChIKey: INUMOZJWCSSDCQ-ZEBUBBGLSA-N
• XLogP: 16.44
• TPSA: 295.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 23
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2201.01
LogP ≤ 5	16.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-4-[2-[4-[1-(5-bromo-4-methoxy-2-pyridinyl)piperidin-4-yl]phenoxy]ethyl]-3,5-dimethylpiperazin-1-yl]ethanone;2-chloro-4-methoxypyridine;2-chloro-1H-pyridin-4-one;iodomethane;1-[(3R,5S)-4-[2-[4-[1-(4-methoxy-2-pyridinyl)piperidin-4-yl]phenoxy]ethyl]-3,5-dimethylpiperazin-1-yl]ethanone;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one;(3R,5S)-1,3,5-trimethyl-4-[2-(4-piperidin-4-ylphenoxy)ethyl]piperazin-2-one?

The IUPAC name of 1-[(3R,5S)-4-[2-[4-[1-(5-bromo-4-methoxy-2-pyridinyl)piperidin-4-yl]phenoxy]ethyl]-3,5-dimethylpiperazin-1-yl]ethanone;2-chloro-4-methoxypyridine;2-chloro-1H-pyridin-4-one;iodomethane;1-[(3R,5S)-4-[2-[4-[1-(4-methoxy-2-pyridinyl)piperidin-4-yl]phenoxy]ethyl]-3,5-dimethylpiperazin-1-yl]ethanone;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one;(3R,5S)-1,3,5-trimethyl-4-[2-(4-piperidin-4-ylphenoxy)ethyl]piperazin-2-one (CID 163652964) is 1-[(3R,5S)-4-[2-[4-[1-(5-bromo-4-methoxy-2-pyridinyl)piperidin-4-yl]phenoxy]ethyl]-3,5-dimethylpiperazin-1-yl]ethanone;2-chloro-4-methoxypyridine;2-chloro-1H-pyridin-4-one;iodomethane;1-[(3R,5S)-4-[2-[4-[1-(4-methoxy-2-pyridinyl)piperidin-4-yl]phenoxy]ethyl]-3,5-dimethylpiperazin-1-yl]ethanone;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one;(3R,5S)-1,3,5-trimethyl-4-[2-(4-piperidin-4-ylphenoxy)ethyl]piperazin-2-one.

What is the SMILES notation for 1-[(3R,5S)-4-[2-[4-[1-(5-bromo-4-methoxy-2-pyridinyl)piperidin-4-yl]phenoxy]ethyl]-3,5-dimethylpiperazin-1-yl]ethanone;2-chloro-4-methoxypyridine;2-chloro-1H-pyridin-4-one;iodomethane;1-[(3R,5S)-4-[2-[4-[1-(4-methoxy-2-pyridinyl)piperidin-4-yl]phenoxy]ethyl]-3,5-dimethylpiperazin-1-yl]ethanone;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one;(3R,5S)-1,3,5-trimethyl-4-[2-(4-piperidin-4-ylphenoxy)ethyl]piperazin-2-one?

The canonical SMILES for 1-[(3R,5S)-4-[2-[4-[1-(5-bromo-4-methoxy-2-pyridinyl)piperidin-4-yl]phenoxy]ethyl]-3,5-dimethylpiperazin-1-yl]ethanone;2-chloro-4-methoxypyridine;2-chloro-1H-pyridin-4-one;iodomethane;1-[(3R,5S)-4-[2-[4-[1-(4-methoxy-2-pyridinyl)piperidin-4-yl]phenoxy]ethyl]-3,5-dimethylpiperazin-1-yl]ethanone;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one;(3R,5S)-1,3,5-trimethyl-4-[2-(4-piperidin-4-ylphenoxy)ethyl]piperazin-2-one is CI.COc1cc(N2CCC(c3ccc(OCCN4[C@H](C)CN(C(C)=O)C[C@@H]4C)cc3)CC2)ncc1Br.COc1ccnc(Cl)c1.COc1ccnc(N2CCC(c3ccc(OCCN4[C@H](C)CN(C(C)=O)C[C@@H]4C)cc3)CC2)c1.C[C@@H]1C(=O)N(C)C[C@H](C)N1CCOc1ccc(C2CCNCC2)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(B4OC(C)(C)C(C)(C)O4)cn(C)c(=O)c32)cc1.O=c1cc[nH]c(Cl)c1.

What is the InChIKey of 1-[(3R,5S)-4-[2-[4-[1-(5-bromo-4-methoxy-2-pyridinyl)piperidin-4-yl]phenoxy]ethyl]-3,5-dimethylpiperazin-1-yl]ethanone;2-chloro-4-methoxypyridine;2-chloro-1H-pyridin-4-one;iodomethane;1-[(3R,5S)-4-[2-[4-[1-(4-methoxy-2-pyridinyl)piperidin-4-yl]phenoxy]ethyl]-3,5-dimethylpiperazin-1-yl]ethanone;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one;(3R,5S)-1,3,5-trimethyl-4-[2-(4-piperidin-4-ylphenoxy)ethyl]piperazin-2-one?

The InChIKey is INUMOZJWCSSDCQ-ZEBUBBGLSA-N. The full InChI is InChI=1S/C27H37BrN4O3.C27H38N4O3.C21H25BN2O5S.C20H31N3O2.C6H6ClNO.C5H4ClNO.CH3I/c1-19-17-31(21(3)33)18-20(2)32(19)13-14-35-24-7-5-22(6-8-24)23-9-11-30(12-10-23)27-15-26(34-4)25(28)16-29-27;1-20-18-30(22(3)32)19-21(2)31(20)15-16-34-25-7-5-23(6-8-25)24-10-13-29(14-11-24)27-17-26(33-4)9-12-28-27;1-14-7-9-15(10-8-14)30(26,27)24-12-11-16-17(13-23(6)19(25)18(16)24)22-28-20(2,3)21(4,5)29-22;1-15-14-22(3)20(24)16(2)23(15)12-13-25-19-6-4-17(5-7-19)18-8-10-21-11-9-18;1-9-5-2-3-8-6(7)4-5;6-5-3-4(8)1-2-7-5;1-2/h5-8,15-16,19-20,23H,9-14,17-18H2,1-4H3;5-9,12,17,20-21,24H,10-11,13-16,18-19H2,1-4H3;7-13H,1-6H3;4-7,15-16,18,21H,8-14H2,1-3H3;2-4H,1H3;1-3H,(H,7,8);1H3/t19-,20+;20-,21+;;15-,16+;;;/m...0.../s1.

What are the key properties of 1-[(3R,5S)-4-[2-[4-[1-(5-bromo-4-methoxy-2-pyridinyl)piperidin-4-yl]phenoxy]ethyl]-3,5-dimethylpiperazin-1-yl]ethanone;2-chloro-4-methoxypyridine;2-chloro-1H-pyridin-4-one;iodomethane;1-[(3R,5S)-4-[2-[4-[1-(4-methoxy-2-pyridinyl)piperidin-4-yl]phenoxy]ethyl]-3,5-dimethylpiperazin-1-yl]ethanone;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one;(3R,5S)-1,3,5-trimethyl-4-[2-(4-piperidin-4-ylphenoxy)ethyl]piperazin-2-one?

1-[(3R,5S)-4-[2-[4-[1-(5-bromo-4-methoxy-2-pyridinyl)piperidin-4-yl]phenoxy]ethyl]-3,5-dimethylpiperazin-1-yl]ethanone;2-chloro-4-methoxypyridine;2-chloro-1H-pyridin-4-one;iodomethane;1-[(3R,5S)-4-[2-[4-[1-(4-methoxy-2-pyridinyl)piperidin-4-yl]phenoxy]ethyl]-3,5-dimethylpiperazin-1-yl]ethanone;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one;(3R,5S)-1,3,5-trimethyl-4-[2-(4-piperidin-4-ylphenoxy)ethyl]piperazin-2-one has a molecular weight of 2201.01 g/mol, XLogP of 16.44, 23 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,5S)-4-[2-[4-[1-(5-bromo-4-methoxy-2-pyridinyl)piperidin-4-yl]phenoxy]ethyl]-3,5-dimethylpiperazin-1-yl]ethanone;2-chloro-4-methoxypyridine;2-chloro-1H-pyridin-4-one;iodomethane;1-[(3R,5S)-4-[2-[4-[1-(4-methoxy-2-pyridinyl)piperidin-4-yl]phenoxy]ethyl]-3,5-dimethylpiperazin-1-yl]ethanone;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one;(3R,5S)-1,3,5-trimethyl-4-[2-(4-piperidin-4-ylphenoxy)ethyl]piperazin-2-one is sourced from PubChem (CID 163652964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).