(3S,6E)-3-(3-chloro-2-methylpropyl)-1,4-dimethyl-6-(2-methylpropylidene)piperazine-2,5-dione;(3Z,6E)-1,4-dimethyl-3-(2-methylpropylidene)-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione;tris((6Z)-1,4-dimethyl-3-(2-methylpropyl)-6-(2-methylpropylidene)piperazine-2,5-dione);(6E)-1,4-dimethyl-3-(2-methylpropyl)-6-(2-methylpropylidene)piperazine-2,5-dione;(6E)-3-[(2R)-3-hydroxy-2-methylpropyl]-1,4-dimethyl-6-(2-methylpropylidene)piperazine-2,5-dione;methane;(6E)-1-methyl-3-(2-methylpropyl)-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione

C112H185Cl7N16O17 — CID 159415262

IUPAC(3S,6E)-3-(3-chloro-2-methylpropyl)-1,4-dimethyl-6-(2-methylpropylidene)piperazine-2,5-dione;(3Z,6E)-1,4-dimethyl-3-(2-methylpropylidene)-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione;tris((6Z)-1,4-dimethyl-3-(2-methylpropyl)-6-(2-methylpropylidene)piperazine-2,5-dione);(6E)-1,4-dimethyl-3-(2-methylpropyl)-6-(2-methylpropylidene)piperazine-2,5-dione;(6E)-3-[(2R)-3-hydroxy-2-methylpropyl]-1,4-dimethyl-6-(2-methylpropylidene)piperazine-2,5-dione;methane;(6E)-1-methyl-3-(2-methylpropyl)-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione
SMILESC.CC(C)/C=C1/C(=O)N(C)C(CC(C)C)C(=O)N1C.CC(C)/C=C1/C(=O)N(C)C(CC(C)C)C(=O)N1C.CC(C)/C=C1/C(=O)N(C)C(CC(C)C)C(=O)N1C.CC(C)/C=C1\C(=O)N(C)C(CC(C)C)C(=O)N1C.CC(C)/C=C1\C(=O)N(C)C(C[C@@H](C)CO)C(=O)N1C.CC(C)/C=C1\C(=O)N(C)[C@@H](CC(C)CCl)C(=O)N1C.CC(C)/C=c1/c(=O)n(C)/c(=C/[C@H](C)C(Cl)(Cl)Cl)c(=O)n1C.CC(C)CC1NC(=O)/C(=C\[C@H](C)C(Cl)(Cl)Cl)N(C)C1=O
InChIInChI=1S/C14H19Cl3N2O2.C14H23ClN2O2.C14H24N2O3.4C14H24N2O2.C13H19Cl3N2O2.CH4/c1-8(2)6-10-12(20)19(5)11(13(21)18(10)4)7-9(3)14(15,16)17;1-9(2)6-11-13(18)17(5)12(7-10(3)8-15)14(19)16(11)4;1-9(2)6-11-13(18)16(5)12(7-10(3)8-17)14(19)15(11)4;4*1-9(2)7-11-13(17)16(6)12(8-10(3)4)14(18)15(11)5;1-7(2)5-9-12(20)18(4)10(11(19)17-9)6-8(3)13(14,15)16;/h6-9H,1-5H3;6,9-10,12H,7-8H2,1-5H3;6,9-10,12,17H,7-8H2,1-5H3;4*7,9-10,12H,8H2,1-6H3;6-9H,5H2,1-4H3,(H,17,19);1H4/b10-6-,11-7+;2*11-6+;11-7+;3*11-7-;10-6+;/t9-;10?,12-;10-,12?;;;;;8-,9?;/m001....0./s1
InChIKeyLPBUTCYRBXVKAU-ZSZJCKLKSA-N
MW2275.98 g/mol
LogP15.24
Rot. Bonds25

About (3S,6E)-3-(3-chloro-2-methylpropyl)-1,4-dimethyl-6-(2-methylpropylidene)piperazine-2,5-dione;(3Z,6E)-1,4-dimethyl-3-(2-methylpropylidene)-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione;tris((6Z)-1,4-dimethyl-3-(2-methylpropyl)-6-(2-methylpropylidene)piperazine-2,5-dione);(6E)-1,4-dimethyl-3-(2-methylpropyl)-6-(2-methylpropylidene)piperazine-2,5-dione;(6E)-3-[(2R)-3-hydroxy-2-methylpropyl]-1,4-dimethyl-6-(2-methylpropylidene)piperazine-2,5-dione;methane;(6E)-1-methyl-3-(2-methylpropyl)-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione

(3S,6E)-3-(3-chloro-2-methylpropyl)-1,4-dimethyl-6-(2-methylpropylidene)piperazine-2,5-dione;(3Z,6E)-1,4-dimethyl-3-(2-methylpropylidene)-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione;tris((6Z)-1,4-dimethyl-3-(2-methylpropyl)-6-(2-methylpropylidene)piperazine-2,5-dione);(6E)-1,4-dimethyl-3-(2-methylpropyl)-6-(2-methylpropylidene)piperazine-2,5-dione;(6E)-3-[(2R)-3-hydroxy-2-methylpropyl]-1,4-dimethyl-6-(2-methylpropylidene)piperazine-2,5-dione;methane;(6E)-1-methyl-3-(2-methylpropyl)-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione (PubChem CID 159415262) has the molecular formula C112H185Cl7N16O17 and a molecular weight of 2275.98 g/mol. Its IUPAC name is (3S,6E)-3-(3-chloro-2-methylpropyl)-1,4-dimethyl-6-(2-methylpropylidene)piperazine-2,5-dione;(3Z,6E)-1,4-dimethyl-3-(2-methylpropylidene)-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione;tris((6Z)-1,4-dimethyl-3-(2-methylpropyl)-6-(2-methylpropylidene)piperazine-2,5-dione);(6E)-1,4-dimethyl-3-(2-methylpropyl)-6-(2-methylpropylidene)piperazine-2,5-dione;(6E)-3-[(2R)-3-hydroxy-2-methylpropyl]-1,4-dimethyl-6-(2-methylpropylidene)piperazine-2,5-dione;methane;(6E)-1-methyl-3-(2-methylpropyl)-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6E)-3-(3-chloro-2-methylpropyl)-1,4-dimethyl-6-(2-methylpropylidene)piperazine-2,5-dione;(3Z,6E)-1,4-dimethyl-3-(2-methylpropylidene)-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione;tris((6Z)-1,4-dimethyl-3-(2-methylpropyl)-6-(2-methylpropylidene)piperazine-2,5-dione);(6E)-1,4-dimethyl-3-(2-methylpropyl)-6-(2-methylpropylidene)piperazine-2,5-dione;(6E)-3-[(2R)-3-hydroxy-2-methylpropyl]-1,4-dimethyl-6-(2-methylpropylidene)piperazine-2,5-dione;methane;(6E)-1-methyl-3-(2-methylpropyl)-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione
PubChem CID159415262
Molecular FormulaC112H185Cl7N16O17
Molecular Weight2275.98 g/mol
Exact Mass2271.19
IUPAC Name(3S,6E)-3-(3-chloro-2-methylpropyl)-1,4-dimethyl-6-(2-methylpropylidene)piperazine-2,5-dione;(3Z,6E)-1,4-dimethyl-3-(2-methylpropylidene)-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione;tris((6Z)-1,4-dimethyl-3-(2-methylpropyl)-6-(2-methylpropylidene)piperazine-2,5-dione);(6E)-1,4-dimethyl-3-(2-methylpropyl)-6-(2-methylpropylidene)piperazine-2,5-dione;(6E)-3-[(2R)-3-hydroxy-2-methylpropyl]-1,4-dimethyl-6-(2-methylpropylidene)piperazine-2,5-dione;methane;(6E)-1-methyl-3-(2-methylpropyl)-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione
SMILESC.CC(C)/C=C1/C(=O)N(C)C(CC(C)C)C(=O)N1C.CC(C)/C=C1/C(=O)N(C)C(CC(C)C)C(=O)N1C.CC(C)/C=C1/C(=O)N(C)C(CC(C)C)C(=O)N1C.CC(C)/C=C1\C(=O)N(C)C(CC(C)C)C(=O)N1C.CC(C)/C=C1\C(=O)N(C)C(C[C@@H](C)CO)C(=O)N1C.CC(C)/C=C1\C(=O)N(C)[C@@H](CC(C)CCl)C(=O)N1C.CC(C)/C=c1/c(=O)n(C)/c(=C/[C@H](C)C(Cl)(Cl)Cl)c(=O)n1C.CC(C)CC1NC(=O)/C(=C\[C@H](C)C(Cl)(Cl)Cl)N(C)C1=O
InChIInChI=1S/C14H19Cl3N2O2.C14H23ClN2O2.C14H24N2O3.4C14H24N2O2.C13H19Cl3N2O2.CH4/c1-8(2)6-10-12(20)19(5)11(13(21)18(10)4)7-9(3)14(15,16)17;1-9(2)6-11-13(18)17(5)12(7-10(3)8-15)14(19)16(11)4;1-9(2)6-11-13(18)16(5)12(7-10(3)8-17)14(19)15(11)4;4*1-9(2)7-11-13(17)16(6)12(8-10(3)4)14(18)15(11)5;1-7(2)5-9-12(20)18(4)10(11(19)17-9)6-8(3)13(14,15)16;/h6-9H,1-5H3;6,9-10,12H,7-8H2,1-5H3;6,9-10,12,17H,7-8H2,1-5H3;4*7,9-10,12H,8H2,1-6H3;6-9H,5H2,1-4H3,(H,17,19);1H4/b10-6-,11-7+;2*11-6+;11-7+;3*11-7-;10-6+;/t9-;10?,12-;10-,12?;;;;;8-,9?;/m001....0./s1
InChIKeyLPBUTCYRBXVKAU-ZSZJCKLKSA-N
XLogP15.24
TPSA357.36 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds25
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002275.98
LogP ≤ 515.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3S,6E)-3-(3-chloro-2-methylpropyl)-1,4-dimethyl-6-(2-methylpropylidene)piperazine-2,5-dione;(3Z,6E)-1,4-dimethyl-3-(2-methylpropylidene)-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione;tris((6Z)-1,4-dimethyl-3-(2-methylpropyl)-6-(2-methylpropylidene)piperazine-2,5-dione);(6E)-1,4-dimethyl-3-(2-methylpropyl)-6-(2-methylpropylidene)piperazine-2,5-dione;(6E)-3-[(2R)-3-hydroxy-2-methylpropyl]-1,4-dimethyl-6-(2-methylpropylidene)piperazine-2,5-dione;methane;(6E)-1-methyl-3-(2-methylpropyl)-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6E)-3-(3-chloro-2-methylpropyl)-1,4-dimethyl-6-(2-methylpropylidene)piperazine-2,5-dione;(3Z,6E)-1,4-dimethyl-3-(2-methylpropylidene)-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione;tris((6Z)-1,4-dimethyl-3-(2-methylpropyl)-6-(2-methylpropylidene)piperazine-2,5-dione);(6E)-1,4-dimethyl-3-(2-methylpropyl)-6-(2-methylpropylidene)piperazine-2,5-dione;(6E)-3-[(2R)-3-hydroxy-2-methylpropyl]-1,4-dimethyl-6-(2-methylpropylidene)piperazine-2,5-dione;methane;(6E)-1-methyl-3-(2-methylpropyl)-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione?
The IUPAC name of (3S,6E)-3-(3-chloro-2-methylpropyl)-1,4-dimethyl-6-(2-methylpropylidene)piperazine-2,5-dione;(3Z,6E)-1,4-dimethyl-3-(2-methylpropylidene)-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione;tris((6Z)-1,4-dimethyl-3-(2-methylpropyl)-6-(2-methylpropylidene)piperazine-2,5-dione);(6E)-1,4-dimethyl-3-(2-methylpropyl)-6-(2-methylpropylidene)piperazine-2,5-dione;(6E)-3-[(2R)-3-hydroxy-2-methylpropyl]-1,4-dimethyl-6-(2-methylpropylidene)piperazine-2,5-dione;methane;(6E)-1-methyl-3-(2-methylpropyl)-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione (CID 159415262) is (3S,6E)-3-(3-chloro-2-methylpropyl)-1,4-dimethyl-6-(2-methylpropylidene)piperazine-2,5-dione;(3Z,6E)-1,4-dimethyl-3-(2-methylpropylidene)-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione;tris((6Z)-1,4-dimethyl-3-(2-methylpropyl)-6-(2-methylpropylidene)piperazine-2,5-dione);(6E)-1,4-dimethyl-3-(2-methylpropyl)-6-(2-methylpropylidene)piperazine-2,5-dione;(6E)-3-[(2R)-3-hydroxy-2-methylpropyl]-1,4-dimethyl-6-(2-methylpropylidene)piperazine-2,5-dione;methane;(6E)-1-methyl-3-(2-methylpropyl)-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione.
What is the SMILES notation for (3S,6E)-3-(3-chloro-2-methylpropyl)-1,4-dimethyl-6-(2-methylpropylidene)piperazine-2,5-dione;(3Z,6E)-1,4-dimethyl-3-(2-methylpropylidene)-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione;tris((6Z)-1,4-dimethyl-3-(2-methylpropyl)-6-(2-methylpropylidene)piperazine-2,5-dione);(6E)-1,4-dimethyl-3-(2-methylpropyl)-6-(2-methylpropylidene)piperazine-2,5-dione;(6E)-3-[(2R)-3-hydroxy-2-methylpropyl]-1,4-dimethyl-6-(2-methylpropylidene)piperazine-2,5-dione;methane;(6E)-1-methyl-3-(2-methylpropyl)-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione?
The canonical SMILES for (3S,6E)-3-(3-chloro-2-methylpropyl)-1,4-dimethyl-6-(2-methylpropylidene)piperazine-2,5-dione;(3Z,6E)-1,4-dimethyl-3-(2-methylpropylidene)-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione;tris((6Z)-1,4-dimethyl-3-(2-methylpropyl)-6-(2-methylpropylidene)piperazine-2,5-dione);(6E)-1,4-dimethyl-3-(2-methylpropyl)-6-(2-methylpropylidene)piperazine-2,5-dione;(6E)-3-[(2R)-3-hydroxy-2-methylpropyl]-1,4-dimethyl-6-(2-methylpropylidene)piperazine-2,5-dione;methane;(6E)-1-methyl-3-(2-methylpropyl)-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione is C.CC(C)/C=C1/C(=O)N(C)C(CC(C)C)C(=O)N1C.CC(C)/C=C1/C(=O)N(C)C(CC(C)C)C(=O)N1C.CC(C)/C=C1/C(=O)N(C)C(CC(C)C)C(=O)N1C.CC(C)/C=C1\C(=O)N(C)C(CC(C)C)C(=O)N1C.CC(C)/C=C1\C(=O)N(C)C(C[C@@H](C)CO)C(=O)N1C.CC(C)/C=C1\C(=O)N(C)[C@@H](CC(C)CCl)C(=O)N1C.CC(C)/C=c1/c(=O)n(C)/c(=C/[C@H](C)C(Cl)(Cl)Cl)c(=O)n1C.CC(C)CC1NC(=O)/C(=C\[C@H](C)C(Cl)(Cl)Cl)N(C)C1=O.
What is the InChIKey of (3S,6E)-3-(3-chloro-2-methylpropyl)-1,4-dimethyl-6-(2-methylpropylidene)piperazine-2,5-dione;(3Z,6E)-1,4-dimethyl-3-(2-methylpropylidene)-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione;tris((6Z)-1,4-dimethyl-3-(2-methylpropyl)-6-(2-methylpropylidene)piperazine-2,5-dione);(6E)-1,4-dimethyl-3-(2-methylpropyl)-6-(2-methylpropylidene)piperazine-2,5-dione;(6E)-3-[(2R)-3-hydroxy-2-methylpropyl]-1,4-dimethyl-6-(2-methylpropylidene)piperazine-2,5-dione;methane;(6E)-1-methyl-3-(2-methylpropyl)-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione?
The InChIKey is LPBUTCYRBXVKAU-ZSZJCKLKSA-N. The full InChI is InChI=1S/C14H19Cl3N2O2.C14H23ClN2O2.C14H24N2O3.4C14H24N2O2.C13H19Cl3N2O2.CH4/c1-8(2)6-10-12(20)19(5)11(13(21)18(10)4)7-9(3)14(15,16)17;1-9(2)6-11-13(18)17(5)12(7-10(3)8-15)14(19)16(11)4;1-9(2)6-11-13(18)16(5)12(7-10(3)8-17)14(19)15(11)4;4*1-9(2)7-11-13(17)16(6)12(8-10(3)4)14(18)15(11)5;1-7(2)5-9-12(20)18(4)10(11(19)17-9)6-8(3)13(14,15)16;/h6-9H,1-5H3;6,9-10,12H,7-8H2,1-5H3;6,9-10,12,17H,7-8H2,1-5H3;4*7,9-10,12H,8H2,1-6H3;6-9H,5H2,1-4H3,(H,17,19);1H4/b10-6-,11-7+;2*11-6+;11-7+;3*11-7-;10-6+;/t9-;10?,12-;10-,12?;;;;;8-,9?;/m001....0./s1.
What are the key properties of (3S,6E)-3-(3-chloro-2-methylpropyl)-1,4-dimethyl-6-(2-methylpropylidene)piperazine-2,5-dione;(3Z,6E)-1,4-dimethyl-3-(2-methylpropylidene)-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione;tris((6Z)-1,4-dimethyl-3-(2-methylpropyl)-6-(2-methylpropylidene)piperazine-2,5-dione);(6E)-1,4-dimethyl-3-(2-methylpropyl)-6-(2-methylpropylidene)piperazine-2,5-dione;(6E)-3-[(2R)-3-hydroxy-2-methylpropyl]-1,4-dimethyl-6-(2-methylpropylidene)piperazine-2,5-dione;methane;(6E)-1-methyl-3-(2-methylpropyl)-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione?
(3S,6E)-3-(3-chloro-2-methylpropyl)-1,4-dimethyl-6-(2-methylpropylidene)piperazine-2,5-dione;(3Z,6E)-1,4-dimethyl-3-(2-methylpropylidene)-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione;tris((6Z)-1,4-dimethyl-3-(2-methylpropyl)-6-(2-methylpropylidene)piperazine-2,5-dione);(6E)-1,4-dimethyl-3-(2-methylpropyl)-6-(2-methylpropylidene)piperazine-2,5-dione;(6E)-3-[(2R)-3-hydroxy-2-methylpropyl]-1,4-dimethyl-6-(2-methylpropylidene)piperazine-2,5-dione;methane;(6E)-1-methyl-3-(2-methylpropyl)-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione has a molecular weight of 2275.98 g/mol, XLogP of 15.24, 25 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6E)-3-(3-chloro-2-methylpropyl)-1,4-dimethyl-6-(2-methylpropylidene)piperazine-2,5-dione;(3Z,6E)-1,4-dimethyl-3-(2-methylpropylidene)-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione;tris((6Z)-1,4-dimethyl-3-(2-methylpropyl)-6-(2-methylpropylidene)piperazine-2,5-dione);(6E)-1,4-dimethyl-3-(2-methylpropyl)-6-(2-methylpropylidene)piperazine-2,5-dione;(6E)-3-[(2R)-3-hydroxy-2-methylpropyl]-1,4-dimethyl-6-(2-methylpropylidene)piperazine-2,5-dione;methane;(6E)-1-methyl-3-(2-methylpropyl)-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione is sourced from PubChem (CID 159415262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).