(3S)-1-[(2S)-1-(4-benzylpiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(1-ethyl-4,5-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;ethyl 2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetate;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(1-phenoxyethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one

C129H217N19O13 — CID 159270131

About (3S)-1-[(2S)-1-(4-benzylpiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(1-ethyl-4,5-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;ethyl 2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetate;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(1-phenoxyethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one

(3S)-1-[(2S)-1-(4-benzylpiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(1-ethyl-4,5-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;ethyl 2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetate;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(1-phenoxyethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one (PubChem CID 159270131) has the molecular formula C129H217N19O13 and a molecular weight of 2242.27 g/mol. Its IUPAC name is (3S)-1-[(2S)-1-(4-benzylpiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(1-ethyl-4,5-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;ethyl 2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetate;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(1-phenoxyethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one.

Molecular Properties

• Compound Name: (3S)-1-[(2S)-1-(4-benzylpiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(1-ethyl-4,5-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;ethyl 2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetate;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(1-phenoxyethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
• PubChem CID: 159270131
• Molecular Formula: C129H217N19O13
• Molecular Weight: 2242.27 g/mol
• Exact Mass: 2240.69
• IUPAC Name: (3S)-1-[(2S)-1-(4-benzylpiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(1-ethyl-4,5-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;ethyl 2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetate;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(1-phenoxyethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
• SMILES: CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC(C(C)Oc3ccccc3)CC2)C1=O.CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC(Cc3ccccc3)CC2)C1=O.CCOC(=O)CC1CCN(C(=O)[C@H](CC(C)C)N2CCN[C@@H](CC(C)C)C2=O)CC1.CCn1c(CC2CCN(C(=O)[C@H](CC(C)C)N3CCN[C@@H](CC(C)C)C3=O)CC2)nc(C)c1C.Cc1nc(CC2CCN(C(=O)[C@H](CC(C)C)N3CCN[C@@H](CC(C)C)C3=O)CC2)n(C)c1C
• InChI: InChI=1S/C27H47N5O2.C27H43N3O3.C26H45N5O2.C26H41N3O2.C23H41N3O4/c1-8-31-21(7)20(6)29-25(31)17-22-9-12-30(13-10-22)27(34)24(16-19(4)5)32-14-11-28-23(26(32)33)15-18(2)3;1-19(2)17-24-26(31)30(16-13-28-24)25(18-20(3)4)27(32)29-14-11-22(12-15-29)21(5)33-23-9-7-6-8-10-23;1-17(2)14-22-25(32)31(13-10-27-22)23(15-18(3)4)26(33)30-11-8-21(9-12-30)16-24-28-19(5)20(6)29(24)7;1-19(2)16-23-25(30)29(15-12-27-23)24(17-20(3)4)26(31)28-13-10-22(11-14-28)18-21-8-6-5-7-9-21;1-6-30-21(27)15-18-7-10-25(11-8-18)23(29)20(14-17(4)5)26-12-9-24-19(22(26)28)13-16(2)3/h18-19,22-24,28H,8-17H2,1-7H3;6-10,19-22,24-25,28H,11-18H2,1-5H3;17-18,21-23,27H,8-16H2,1-7H3;5-9,19-20,22-24,27H,10-18H2,1-4H3;16-20,24H,6-15H2,1-5H3/t23-,24-;21?,24-,25-;22-,23-;23-,24-;19-,20-/m00000/s1
• InChIKey: KXPIZKXNLUPOIE-KILJMPGVSA-N
• XLogP: 16.76
• TPSA: 334.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 43
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2242.27
LogP ≤ 5	16.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S)-1-(4-benzylpiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(1-ethyl-4,5-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;ethyl 2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetate;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(1-phenoxyethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?

The IUPAC name of (3S)-1-[(2S)-1-(4-benzylpiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(1-ethyl-4,5-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;ethyl 2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetate;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(1-phenoxyethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one (CID 159270131) is (3S)-1-[(2S)-1-(4-benzylpiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(1-ethyl-4,5-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;ethyl 2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetate;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(1-phenoxyethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one.

What is the SMILES notation for (3S)-1-[(2S)-1-(4-benzylpiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(1-ethyl-4,5-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;ethyl 2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetate;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(1-phenoxyethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?

The canonical SMILES for (3S)-1-[(2S)-1-(4-benzylpiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(1-ethyl-4,5-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;ethyl 2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetate;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(1-phenoxyethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one is CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC(C(C)Oc3ccccc3)CC2)C1=O.CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC(Cc3ccccc3)CC2)C1=O.CCOC(=O)CC1CCN(C(=O)[C@H](CC(C)C)N2CCN[C@@H](CC(C)C)C2=O)CC1.CCn1c(CC2CCN(C(=O)[C@H](CC(C)C)N3CCN[C@@H](CC(C)C)C3=O)CC2)nc(C)c1C.Cc1nc(CC2CCN(C(=O)[C@H](CC(C)C)N3CCN[C@@H](CC(C)C)C3=O)CC2)n(C)c1C.

What is the InChIKey of (3S)-1-[(2S)-1-(4-benzylpiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(1-ethyl-4,5-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;ethyl 2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetate;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(1-phenoxyethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?

The InChIKey is KXPIZKXNLUPOIE-KILJMPGVSA-N. The full InChI is InChI=1S/C27H47N5O2.C27H43N3O3.C26H45N5O2.C26H41N3O2.C23H41N3O4/c1-8-31-21(7)20(6)29-25(31)17-22-9-12-30(13-10-22)27(34)24(16-19(4)5)32-14-11-28-23(26(32)33)15-18(2)3;1-19(2)17-24-26(31)30(16-13-28-24)25(18-20(3)4)27(32)29-14-11-22(12-15-29)21(5)33-23-9-7-6-8-10-23;1-17(2)14-22-25(32)31(13-10-27-22)23(15-18(3)4)26(33)30-11-8-21(9-12-30)16-24-28-19(5)20(6)29(24)7;1-19(2)16-23-25(30)29(15-12-27-23)24(17-20(3)4)26(31)28-13-10-22(11-14-28)18-21-8-6-5-7-9-21;1-6-30-21(27)15-18-7-10-25(11-8-18)23(29)20(14-17(4)5)26-12-9-24-19(22(26)28)13-16(2)3/h18-19,22-24,28H,8-17H2,1-7H3;6-10,19-22,24-25,28H,11-18H2,1-5H3;17-18,21-23,27H,8-16H2,1-7H3;5-9,19-20,22-24,27H,10-18H2,1-4H3;16-20,24H,6-15H2,1-5H3/t23-,24-;21?,24-,25-;22-,23-;23-,24-;19-,20-/m00000/s1.

What are the key properties of (3S)-1-[(2S)-1-(4-benzylpiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(1-ethyl-4,5-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;ethyl 2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetate;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(1-phenoxyethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?

(3S)-1-[(2S)-1-(4-benzylpiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(1-ethyl-4,5-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;ethyl 2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetate;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(1-phenoxyethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one has a molecular weight of 2242.27 g/mol, XLogP of 16.76, 43 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(2S)-1-(4-benzylpiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(1-ethyl-4,5-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;ethyl 2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetate;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(1-phenoxyethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one is sourced from PubChem (CID 159270131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).