1-O-benzyl 4-O-[2-[[(E)-4-oxo-4-phenylmethoxybut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] (E)-but-2-enedioate;4-O-[2-(hydroxymethyl)-4-piperidin-1-ylbutyl] 1-O-methyl (E)-but-2-enedioate;methane;4-O-[2-[[(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate;4-O-[2-[[(E)-4-(2-morpholin-4-ylethoxy)-4-oxobut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] 1-O-(2-morpholin-4-ylethyl) (E)-but-2-enedioate;1-O-[2-[[(E)-4-oxo-4-phenoxybut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] 4-O-phenyl (E)-but-2-enedioate

C136H179N7O45 — CID 162118012

About 1-O-benzyl 4-O-[2-[[(E)-4-oxo-4-phenylmethoxybut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] (E)-but-2-enedioate;4-O-[2-(hydroxymethyl)-4-piperidin-1-ylbutyl] 1-O-methyl (E)-but-2-enedioate;methane;4-O-[2-[[(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate;4-O-[2-[[(E)-4-(2-morpholin-4-ylethoxy)-4-oxobut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] 1-O-(2-morpholin-4-ylethyl) (E)-but-2-enedioate;1-O-[2-[[(E)-4-oxo-4-phenoxybut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] 4-O-phenyl (E)-but-2-enedioate

1-O-benzyl 4-O-[2-[[(E)-4-oxo-4-phenylmethoxybut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] (E)-but-2-enedioate;4-O-[2-(hydroxymethyl)-4-piperidin-1-ylbutyl] 1-O-methyl (E)-but-2-enedioate;methane;4-O-[2-[[(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate;4-O-[2-[[(E)-4-(2-morpholin-4-ylethoxy)-4-oxobut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] 1-O-(2-morpholin-4-ylethyl) (E)-but-2-enedioate;1-O-[2-[[(E)-4-oxo-4-phenoxybut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] 4-O-phenyl (E)-but-2-enedioate (PubChem CID 162118012) has the molecular formula C136H179N7O45 and a molecular weight of 2631.93 g/mol. Its IUPAC name is 1-O-benzyl 4-O-[2-[[(E)-4-oxo-4-phenylmethoxybut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] (E)-but-2-enedioate;4-O-[2-(hydroxymethyl)-4-piperidin-1-ylbutyl] 1-O-methyl (E)-but-2-enedioate;methane;4-O-[2-[[(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate;4-O-[2-[[(E)-4-(2-morpholin-4-ylethoxy)-4-oxobut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] 1-O-(2-morpholin-4-ylethyl) (E)-but-2-enedioate;1-O-[2-[[(E)-4-oxo-4-phenoxybut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] 4-O-phenyl (E)-but-2-enedioate.

Molecular Properties

• Compound Name: 1-O-benzyl 4-O-[2-[[(E)-4-oxo-4-phenylmethoxybut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] (E)-but-2-enedioate;4-O-[2-(hydroxymethyl)-4-piperidin-1-ylbutyl] 1-O-methyl (E)-but-2-enedioate;methane;4-O-[2-[[(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate;4-O-[2-[[(E)-4-(2-morpholin-4-ylethoxy)-4-oxobut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] 1-O-(2-morpholin-4-ylethyl) (E)-but-2-enedioate;1-O-[2-[[(E)-4-oxo-4-phenoxybut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] 4-O-phenyl (E)-but-2-enedioate
• PubChem CID: 162118012
• Molecular Formula: C136H179N7O45
• Molecular Weight: 2631.93 g/mol
• Exact Mass: 2630.19
• IUPAC Name: 1-O-benzyl 4-O-[2-[[(E)-4-oxo-4-phenylmethoxybut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] (E)-but-2-enedioate;4-O-[2-(hydroxymethyl)-4-piperidin-1-ylbutyl] 1-O-methyl (E)-but-2-enedioate;methane;4-O-[2-[[(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate;4-O-[2-[[(E)-4-(2-morpholin-4-ylethoxy)-4-oxobut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] 1-O-(2-morpholin-4-ylethyl) (E)-but-2-enedioate;1-O-[2-[[(E)-4-oxo-4-phenoxybut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] 4-O-phenyl (E)-but-2-enedioate
• SMILES: C.COC(=O)/C=C/C(=O)OCC(CO)CCN1CCCCC1.Cc1oc(=O)oc1COC(=O)/C=C/C(=O)OCC(CCN1CCCCC1)COC(=O)/C=C/C(=O)OCc1oc(=O)oc1C.O=C(/C=C/C(=O)OCC(CCN1CCCCC1)COC(=O)/C=C/C(=O)OCCN1CCOCC1)OCCN1CCOCC1.O=C(/C=C/C(=O)OCC(CCN1CCCCC1)COC(=O)/C=C/C(=O)OCc1ccccc1)OCc1ccccc1.O=C(/C=C/C(=O)Oc1ccccc1)OCC(CCN1CCCCC1)COC(=O)/C=C/C(=O)Oc1ccccc1
• InChI: InChI=1S/C32H37NO8.C30H47N3O10.C30H33NO8.C28H33NO14.C15H25NO5.CH4/c34-29(38-22-26-10-4-1-5-11-26)14-16-31(36)40-24-28(18-21-33-19-8-3-9-20-33)25-41-32(37)17-15-30(35)39-23-27-12-6-2-7-13-27;34-27(40-22-16-32-12-18-38-19-13-32)4-6-29(36)42-24-26(8-11-31-9-2-1-3-10-31)25-43-30(37)7-5-28(35)41-23-17-33-14-20-39-21-15-33;32-27(14-16-29(34)38-25-10-4-1-5-11-25)36-22-24(18-21-31-19-8-3-9-20-31)23-37-28(33)15-17-30(35)39-26-12-6-2-7-13-26;1-18-21(42-27(34)40-18)16-38-25(32)8-6-23(30)36-14-20(10-13-29-11-4-3-5-12-29)15-37-24(31)7-9-26(33)39-17-22-19(2)41-28(35)43-22;1-20-14(18)5-6-15(19)21-12-13(11-17)7-10-16-8-3-2-4-9-16;/h1-2,4-7,10-17,28H,3,8-9,18-25H2;4-7,26H,1-3,8-25H2;1-2,4-7,10-17,24H,3,8-9,18-23H2;6-9,20H,3-5,10-17H2,1-2H3;5-6,13,17H,2-4,7-12H2,1H3;1H4/b16-14+,17-15+;6-4+,7-5+;16-14+,17-15+;8-6+,9-7+;6-5+
• InChIKey: ZHAJPZOVFVOAML-DYTKSNSPSA-N
• XLogP: 11.73
• TPSA: 621.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 52
• Rotatable Bonds: 68
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2631.93
LogP ≤ 5	11.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	52

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-[2-[[(E)-4-oxo-4-phenylmethoxybut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] (E)-but-2-enedioate;4-O-[2-(hydroxymethyl)-4-piperidin-1-ylbutyl] 1-O-methyl (E)-but-2-enedioate;methane;4-O-[2-[[(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate;4-O-[2-[[(E)-4-(2-morpholin-4-ylethoxy)-4-oxobut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] 1-O-(2-morpholin-4-ylethyl) (E)-but-2-enedioate;1-O-[2-[[(E)-4-oxo-4-phenoxybut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] 4-O-phenyl (E)-but-2-enedioate?

The IUPAC name of 1-O-benzyl 4-O-[2-[[(E)-4-oxo-4-phenylmethoxybut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] (E)-but-2-enedioate;4-O-[2-(hydroxymethyl)-4-piperidin-1-ylbutyl] 1-O-methyl (E)-but-2-enedioate;methane;4-O-[2-[[(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate;4-O-[2-[[(E)-4-(2-morpholin-4-ylethoxy)-4-oxobut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] 1-O-(2-morpholin-4-ylethyl) (E)-but-2-enedioate;1-O-[2-[[(E)-4-oxo-4-phenoxybut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] 4-O-phenyl (E)-but-2-enedioate (CID 162118012) is 1-O-benzyl 4-O-[2-[[(E)-4-oxo-4-phenylmethoxybut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] (E)-but-2-enedioate;4-O-[2-(hydroxymethyl)-4-piperidin-1-ylbutyl] 1-O-methyl (E)-but-2-enedioate;methane;4-O-[2-[[(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate;4-O-[2-[[(E)-4-(2-morpholin-4-ylethoxy)-4-oxobut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] 1-O-(2-morpholin-4-ylethyl) (E)-but-2-enedioate;1-O-[2-[[(E)-4-oxo-4-phenoxybut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] 4-O-phenyl (E)-but-2-enedioate.

What is the SMILES notation for 1-O-benzyl 4-O-[2-[[(E)-4-oxo-4-phenylmethoxybut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] (E)-but-2-enedioate;4-O-[2-(hydroxymethyl)-4-piperidin-1-ylbutyl] 1-O-methyl (E)-but-2-enedioate;methane;4-O-[2-[[(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate;4-O-[2-[[(E)-4-(2-morpholin-4-ylethoxy)-4-oxobut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] 1-O-(2-morpholin-4-ylethyl) (E)-but-2-enedioate;1-O-[2-[[(E)-4-oxo-4-phenoxybut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] 4-O-phenyl (E)-but-2-enedioate?

The canonical SMILES for 1-O-benzyl 4-O-[2-[[(E)-4-oxo-4-phenylmethoxybut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] (E)-but-2-enedioate;4-O-[2-(hydroxymethyl)-4-piperidin-1-ylbutyl] 1-O-methyl (E)-but-2-enedioate;methane;4-O-[2-[[(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate;4-O-[2-[[(E)-4-(2-morpholin-4-ylethoxy)-4-oxobut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] 1-O-(2-morpholin-4-ylethyl) (E)-but-2-enedioate;1-O-[2-[[(E)-4-oxo-4-phenoxybut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] 4-O-phenyl (E)-but-2-enedioate is C.COC(=O)/C=C/C(=O)OCC(CO)CCN1CCCCC1.Cc1oc(=O)oc1COC(=O)/C=C/C(=O)OCC(CCN1CCCCC1)COC(=O)/C=C/C(=O)OCc1oc(=O)oc1C.O=C(/C=C/C(=O)OCC(CCN1CCCCC1)COC(=O)/C=C/C(=O)OCCN1CCOCC1)OCCN1CCOCC1.O=C(/C=C/C(=O)OCC(CCN1CCCCC1)COC(=O)/C=C/C(=O)OCc1ccccc1)OCc1ccccc1.O=C(/C=C/C(=O)Oc1ccccc1)OCC(CCN1CCCCC1)COC(=O)/C=C/C(=O)Oc1ccccc1.

What is the InChIKey of 1-O-benzyl 4-O-[2-[[(E)-4-oxo-4-phenylmethoxybut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] (E)-but-2-enedioate;4-O-[2-(hydroxymethyl)-4-piperidin-1-ylbutyl] 1-O-methyl (E)-but-2-enedioate;methane;4-O-[2-[[(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate;4-O-[2-[[(E)-4-(2-morpholin-4-ylethoxy)-4-oxobut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] 1-O-(2-morpholin-4-ylethyl) (E)-but-2-enedioate;1-O-[2-[[(E)-4-oxo-4-phenoxybut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] 4-O-phenyl (E)-but-2-enedioate?

The InChIKey is ZHAJPZOVFVOAML-DYTKSNSPSA-N. The full InChI is InChI=1S/C32H37NO8.C30H47N3O10.C30H33NO8.C28H33NO14.C15H25NO5.CH4/c34-29(38-22-26-10-4-1-5-11-26)14-16-31(36)40-24-28(18-21-33-19-8-3-9-20-33)25-41-32(37)17-15-30(35)39-23-27-12-6-2-7-13-27;34-27(40-22-16-32-12-18-38-19-13-32)4-6-29(36)42-24-26(8-11-31-9-2-1-3-10-31)25-43-30(37)7-5-28(35)41-23-17-33-14-20-39-21-15-33;32-27(14-16-29(34)38-25-10-4-1-5-11-25)36-22-24(18-21-31-19-8-3-9-20-31)23-37-28(33)15-17-30(35)39-26-12-6-2-7-13-26;1-18-21(42-27(34)40-18)16-38-25(32)8-6-23(30)36-14-20(10-13-29-11-4-3-5-12-29)15-37-24(31)7-9-26(33)39-17-22-19(2)41-28(35)43-22;1-20-14(18)5-6-15(19)21-12-13(11-17)7-10-16-8-3-2-4-9-16;/h1-2,4-7,10-17,28H,3,8-9,18-25H2;4-7,26H,1-3,8-25H2;1-2,4-7,10-17,24H,3,8-9,18-23H2;6-9,20H,3-5,10-17H2,1-2H3;5-6,13,17H,2-4,7-12H2,1H3;1H4/b16-14+,17-15+;6-4+,7-5+;16-14+,17-15+;8-6+,9-7+;6-5+;.

What are the key properties of 1-O-benzyl 4-O-[2-[[(E)-4-oxo-4-phenylmethoxybut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] (E)-but-2-enedioate;4-O-[2-(hydroxymethyl)-4-piperidin-1-ylbutyl] 1-O-methyl (E)-but-2-enedioate;methane;4-O-[2-[[(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate;4-O-[2-[[(E)-4-(2-morpholin-4-ylethoxy)-4-oxobut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] 1-O-(2-morpholin-4-ylethyl) (E)-but-2-enedioate;1-O-[2-[[(E)-4-oxo-4-phenoxybut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] 4-O-phenyl (E)-but-2-enedioate?

1-O-benzyl 4-O-[2-[[(E)-4-oxo-4-phenylmethoxybut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] (E)-but-2-enedioate;4-O-[2-(hydroxymethyl)-4-piperidin-1-ylbutyl] 1-O-methyl (E)-but-2-enedioate;methane;4-O-[2-[[(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate;4-O-[2-[[(E)-4-(2-morpholin-4-ylethoxy)-4-oxobut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] 1-O-(2-morpholin-4-ylethyl) (E)-but-2-enedioate;1-O-[2-[[(E)-4-oxo-4-phenoxybut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] 4-O-phenyl (E)-but-2-enedioate has a molecular weight of 2631.93 g/mol, XLogP of 11.73, 68 rotatable bonds, 1 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-benzyl 4-O-[2-[[(E)-4-oxo-4-phenylmethoxybut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] (E)-but-2-enedioate;4-O-[2-(hydroxymethyl)-4-piperidin-1-ylbutyl] 1-O-methyl (E)-but-2-enedioate;methane;4-O-[2-[[(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate;4-O-[2-[[(E)-4-(2-morpholin-4-ylethoxy)-4-oxobut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] 1-O-(2-morpholin-4-ylethyl) (E)-but-2-enedioate;1-O-[2-[[(E)-4-oxo-4-phenoxybut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] 4-O-phenyl (E)-but-2-enedioate is sourced from PubChem (CID 162118012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).