1-O-[2-(1-acetyl-3-oxopiperazin-2-yl)ethyl] 4-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] (E)-but-2-enedioate;4-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] (E)-but-2-enedioate;bis(4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] (E)-but-2-enedioate);4-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] 1-O-[(2-oxoimidazolidin-4-yl)methyl] (E)-but-2-enedioate;1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate

C90H98N20O39 — CID 160534037

IUPAC1-O-[2-(1-acetyl-3-oxopiperazin-2-yl)ethyl] 4-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] (E)-but-2-enedioate;4-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] (E)-but-2-enedioate;bis(4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] (E)-but-2-enedioate);4-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] 1-O-[(2-oxoimidazolidin-4-yl)methyl] (E)-but-2-enedioate;1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate
SMILESC=C1NC=C(COC(=O)/C=C/C(=O)OC2C(=O)NCC2(C)C)C(=O)N1.C=C1NC=C(COC(=O)/C=C/C(=O)OC2CC(=O)NC2=O)C(=O)N1.C=C1NC=C(COC(=O)/C=C/C(=O)OC2CC(=O)NC2=O)C(=O)N1.C=C1NC=C(COC(=O)/C=C/C(=O)OC2CCNC2=O)C(=O)N1.C=C1NC=C(COC(=O)/C=C/C(=O)OCC2CNC(=O)N2)C(=O)N1.C=C1NC=C(COC(=O)/C=C/C(=O)OCCC2C(=O)NCCN2C(C)=O)C(=O)N1
InChIInChI=1S/C18H22N4O7.C16H19N3O6.C14H16N4O6.2C14H13N3O7.C14H15N3O6/c1-11-20-9-13(17(26)21-11)10-29-16(25)4-3-15(24)28-8-5-14-18(27)19-6-7-22(14)12(2)23;1-9-17-6-10(14(22)19-9)7-24-11(20)4-5-12(21)25-13-15(23)18-8-16(13,2)3;1-8-15-4-9(13(21)17-8)6-23-11(19)2-3-12(20)24-7-10-5-16-14(22)18-10;2*1-7-15-5-8(13(21)16-7)6-23-11(19)2-3-12(20)24-9-4-10(18)17-14(9)22;1-8-16-6-9(13(20)17-8)7-22-11(18)2-3-12(19)23-10-4-5-15-14(10)21/h3-4,9,14,20H,1,5-8,10H2,2H3,(H,19,27)(H,21,26);4-6,13,17H,1,7-8H2,2-3H3,(H,18,23)(H,19,22);2-4,10,15H,1,5-7H2,(H,17,21)(H2,16,18,22);2*2-3,5,9,15H,1,4,6H2,(H,16,21)(H,17,18,22);2-3,6,10,16H,1,4-5,7H2,(H,15,21)(H,17,20)/b4-3+;5-4+;4*3-2+
InChIKeyQVXOCOLSKKGWKT-RDQQJVBDSA-N
MW2083.88 g/mol
LogP-9.12
Rot. Bonds33

About 1-O-[2-(1-acetyl-3-oxopiperazin-2-yl)ethyl] 4-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] (E)-but-2-enedioate;4-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] (E)-but-2-enedioate;bis(4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] (E)-but-2-enedioate);4-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] 1-O-[(2-oxoimidazolidin-4-yl)methyl] (E)-but-2-enedioate;1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate

1-O-[2-(1-acetyl-3-oxopiperazin-2-yl)ethyl] 4-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] (E)-but-2-enedioate;4-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] (E)-but-2-enedioate;bis(4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] (E)-but-2-enedioate);4-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] 1-O-[(2-oxoimidazolidin-4-yl)methyl] (E)-but-2-enedioate;1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate (PubChem CID 160534037) has the molecular formula C90H98N20O39 and a molecular weight of 2083.88 g/mol. Its IUPAC name is 1-O-[2-(1-acetyl-3-oxopiperazin-2-yl)ethyl] 4-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] (E)-but-2-enedioate;4-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] (E)-but-2-enedioate;bis(4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] (E)-but-2-enedioate);4-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] 1-O-[(2-oxoimidazolidin-4-yl)methyl] (E)-but-2-enedioate;1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-[2-(1-acetyl-3-oxopiperazin-2-yl)ethyl] 4-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] (E)-but-2-enedioate;4-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] (E)-but-2-enedioate;bis(4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] (E)-but-2-enedioate);4-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] 1-O-[(2-oxoimidazolidin-4-yl)methyl] (E)-but-2-enedioate;1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate
PubChem CID160534037
Molecular FormulaC90H98N20O39
Molecular Weight2083.88 g/mol
Exact Mass2082.63
IUPAC Name1-O-[2-(1-acetyl-3-oxopiperazin-2-yl)ethyl] 4-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] (E)-but-2-enedioate;4-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] (E)-but-2-enedioate;bis(4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] (E)-but-2-enedioate);4-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] 1-O-[(2-oxoimidazolidin-4-yl)methyl] (E)-but-2-enedioate;1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate
SMILESC=C1NC=C(COC(=O)/C=C/C(=O)OC2C(=O)NCC2(C)C)C(=O)N1.C=C1NC=C(COC(=O)/C=C/C(=O)OC2CC(=O)NC2=O)C(=O)N1.C=C1NC=C(COC(=O)/C=C/C(=O)OC2CC(=O)NC2=O)C(=O)N1.C=C1NC=C(COC(=O)/C=C/C(=O)OC2CCNC2=O)C(=O)N1.C=C1NC=C(COC(=O)/C=C/C(=O)OCC2CNC(=O)N2)C(=O)N1.C=C1NC=C(COC(=O)/C=C/C(=O)OCCC2C(=O)NCCN2C(C)=O)C(=O)N1
InChIInChI=1S/C18H22N4O7.C16H19N3O6.C14H16N4O6.2C14H13N3O7.C14H15N3O6/c1-11-20-9-13(17(26)21-11)10-29-16(25)4-3-15(24)28-8-5-14-18(27)19-6-7-22(14)12(2)23;1-9-17-6-10(14(22)19-9)7-24-11(20)4-5-12(21)25-13-15(23)18-8-16(13,2)3;1-8-15-4-9(13(21)17-8)6-23-11(19)2-3-12(20)24-7-10-5-16-14(22)18-10;2*1-7-15-5-8(13(21)16-7)6-23-11(19)2-3-12(20)24-9-4-10(18)17-14(9)22;1-8-16-6-9(13(20)17-8)7-22-11(18)2-3-12(19)23-10-4-5-15-14(10)21/h3-4,9,14,20H,1,5-8,10H2,2H3,(H,19,27)(H,21,26);4-6,13,17H,1,7-8H2,2-3H3,(H,18,23)(H,19,22);2-4,10,15H,1,5-7H2,(H,17,21)(H2,16,18,22);2*2-3,5,9,15H,1,4,6H2,(H,16,21)(H,17,18,22);2-3,6,10,16H,1,4-5,7H2,(H,15,21)(H,17,20)/b4-3+;5-4+;4*3-2+
InChIKeyQVXOCOLSKKGWKT-RDQQJVBDSA-N
XLogP-9.12
TPSA803.46 Ų
H-Bond Donors19
H-Bond Acceptors45
Rotatable Bonds33
Heavy Atoms149
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002083.88
LogP ≤ 5-9.12
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

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

Analyze 1-O-[2-(1-acetyl-3-oxopiperazin-2-yl)ethyl] 4-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] (E)-but-2-enedioate;4-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] (E)-but-2-enedioate;bis(4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] (E)-but-2-enedioate);4-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] 1-O-[(2-oxoimidazolidin-4-yl)methyl] (E)-but-2-enedioate;1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(1-acetyl-3-oxopiperazin-2-yl)ethyl] 4-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] (E)-but-2-enedioate;4-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] (E)-but-2-enedioate;bis(4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] (E)-but-2-enedioate);4-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] 1-O-[(2-oxoimidazolidin-4-yl)methyl] (E)-but-2-enedioate;1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate?
The IUPAC name of 1-O-[2-(1-acetyl-3-oxopiperazin-2-yl)ethyl] 4-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] (E)-but-2-enedioate;4-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] (E)-but-2-enedioate;bis(4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] (E)-but-2-enedioate);4-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] 1-O-[(2-oxoimidazolidin-4-yl)methyl] (E)-but-2-enedioate;1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate (CID 160534037) is 1-O-[2-(1-acetyl-3-oxopiperazin-2-yl)ethyl] 4-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] (E)-but-2-enedioate;4-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] (E)-but-2-enedioate;bis(4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] (E)-but-2-enedioate);4-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] 1-O-[(2-oxoimidazolidin-4-yl)methyl] (E)-but-2-enedioate;1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-[2-(1-acetyl-3-oxopiperazin-2-yl)ethyl] 4-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] (E)-but-2-enedioate;4-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] (E)-but-2-enedioate;bis(4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] (E)-but-2-enedioate);4-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] 1-O-[(2-oxoimidazolidin-4-yl)methyl] (E)-but-2-enedioate;1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate?
The canonical SMILES for 1-O-[2-(1-acetyl-3-oxopiperazin-2-yl)ethyl] 4-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] (E)-but-2-enedioate;4-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] (E)-but-2-enedioate;bis(4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] (E)-but-2-enedioate);4-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] 1-O-[(2-oxoimidazolidin-4-yl)methyl] (E)-but-2-enedioate;1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate is C=C1NC=C(COC(=O)/C=C/C(=O)OC2C(=O)NCC2(C)C)C(=O)N1.C=C1NC=C(COC(=O)/C=C/C(=O)OC2CC(=O)NC2=O)C(=O)N1.C=C1NC=C(COC(=O)/C=C/C(=O)OC2CC(=O)NC2=O)C(=O)N1.C=C1NC=C(COC(=O)/C=C/C(=O)OC2CCNC2=O)C(=O)N1.C=C1NC=C(COC(=O)/C=C/C(=O)OCC2CNC(=O)N2)C(=O)N1.C=C1NC=C(COC(=O)/C=C/C(=O)OCCC2C(=O)NCCN2C(C)=O)C(=O)N1.
What is the InChIKey of 1-O-[2-(1-acetyl-3-oxopiperazin-2-yl)ethyl] 4-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] (E)-but-2-enedioate;4-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] (E)-but-2-enedioate;bis(4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] (E)-but-2-enedioate);4-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] 1-O-[(2-oxoimidazolidin-4-yl)methyl] (E)-but-2-enedioate;1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate?
The InChIKey is QVXOCOLSKKGWKT-RDQQJVBDSA-N. The full InChI is InChI=1S/C18H22N4O7.C16H19N3O6.C14H16N4O6.2C14H13N3O7.C14H15N3O6/c1-11-20-9-13(17(26)21-11)10-29-16(25)4-3-15(24)28-8-5-14-18(27)19-6-7-22(14)12(2)23;1-9-17-6-10(14(22)19-9)7-24-11(20)4-5-12(21)25-13-15(23)18-8-16(13,2)3;1-8-15-4-9(13(21)17-8)6-23-11(19)2-3-12(20)24-7-10-5-16-14(22)18-10;2*1-7-15-5-8(13(21)16-7)6-23-11(19)2-3-12(20)24-9-4-10(18)17-14(9)22;1-8-16-6-9(13(20)17-8)7-22-11(18)2-3-12(19)23-10-4-5-15-14(10)21/h3-4,9,14,20H,1,5-8,10H2,2H3,(H,19,27)(H,21,26);4-6,13,17H,1,7-8H2,2-3H3,(H,18,23)(H,19,22);2-4,10,15H,1,5-7H2,(H,17,21)(H2,16,18,22);2*2-3,5,9,15H,1,4,6H2,(H,16,21)(H,17,18,22);2-3,6,10,16H,1,4-5,7H2,(H,15,21)(H,17,20)/b4-3+;5-4+;4*3-2+.
What are the key properties of 1-O-[2-(1-acetyl-3-oxopiperazin-2-yl)ethyl] 4-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] (E)-but-2-enedioate;4-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] (E)-but-2-enedioate;bis(4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] (E)-but-2-enedioate);4-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] 1-O-[(2-oxoimidazolidin-4-yl)methyl] (E)-but-2-enedioate;1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate?
1-O-[2-(1-acetyl-3-oxopiperazin-2-yl)ethyl] 4-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] (E)-but-2-enedioate;4-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] (E)-but-2-enedioate;bis(4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] (E)-but-2-enedioate);4-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] 1-O-[(2-oxoimidazolidin-4-yl)methyl] (E)-but-2-enedioate;1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate has a molecular weight of 2083.88 g/mol, XLogP of -9.12, 33 rotatable bonds, 19 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(1-acetyl-3-oxopiperazin-2-yl)ethyl] 4-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] (E)-but-2-enedioate;4-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] (E)-but-2-enedioate;bis(4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] (E)-but-2-enedioate);4-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] 1-O-[(2-oxoimidazolidin-4-yl)methyl] (E)-but-2-enedioate;1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate is sourced from PubChem (CID 160534037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).