tert-butyl 6-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3,6-dioxohexanoate;tert-butyl 2-[2-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-3,5-dioxopyrrolidin-2-yl]acetate;1-(3,5-dichlorophenyl)piperazine;4-[4-(3,5-dichlorophenyl)piperazin-1-yl]-4-oxobutanoic acid

C67H83Cl8N9O12 — CID 162118604

IUPACtert-butyl 6-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3,6-dioxohexanoate;tert-butyl 2-[2-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-3,5-dioxopyrrolidin-2-yl]acetate;1-(3,5-dichlorophenyl)piperazine;4-[4-(3,5-dichlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)CC(=O)CCC(=O)N1CCN(c2cc(Cl)cc(Cl)c2)CC1.CC(C)(C)OC(=O)CC1(CCC(=O)N2CCN(c3cc(Cl)cc(Cl)c3)CC2)NC(=O)CC1=O.Clc1cc(Cl)cc(N2CCNCC2)c1.O=C(O)CCC(=O)N1CCN(c2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C23H29Cl2N3O5.C20H26Cl2N2O4.C14H16Cl2N2O3.C10H12Cl2N2/c1-22(2,3)33-21(32)14-23(18(29)13-19(30)26-23)5-4-20(31)28-8-6-27(7-9-28)17-11-15(24)10-16(25)12-17;1-20(2,3)28-19(27)13-17(25)4-5-18(26)24-8-6-23(7-9-24)16-11-14(21)10-15(22)12-16;15-10-7-11(16)9-12(8-10)17-3-5-18(6-4-17)13(19)1-2-14(20)21;11-8-5-9(12)7-10(6-8)14-3-1-13-2-4-14/h10-12H,4-9,13-14H2,1-3H3,(H,26,30);10-12H,4-9,13H2,1-3H3;7-9H,1-6H2,(H,20,21);5-7,13H,1-4H2
InChIKeyZHCIXHMXALGCOT-UHFFFAOYSA-N
MW1490.08 g/mol
LogP11.61
Rot. Bonds17

About tert-butyl 6-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3,6-dioxohexanoate;tert-butyl 2-[2-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-3,5-dioxopyrrolidin-2-yl]acetate;1-(3,5-dichlorophenyl)piperazine;4-[4-(3,5-dichlorophenyl)piperazin-1-yl]-4-oxobutanoic acid

tert-butyl 6-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3,6-dioxohexanoate;tert-butyl 2-[2-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-3,5-dioxopyrrolidin-2-yl]acetate;1-(3,5-dichlorophenyl)piperazine;4-[4-(3,5-dichlorophenyl)piperazin-1-yl]-4-oxobutanoic acid (PubChem CID 162118604) has the molecular formula C67H83Cl8N9O12 and a molecular weight of 1490.08 g/mol. Its IUPAC name is tert-butyl 6-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3,6-dioxohexanoate;tert-butyl 2-[2-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-3,5-dioxopyrrolidin-2-yl]acetate;1-(3,5-dichlorophenyl)piperazine;4-[4-(3,5-dichlorophenyl)piperazin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Nametert-butyl 6-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3,6-dioxohexanoate;tert-butyl 2-[2-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-3,5-dioxopyrrolidin-2-yl]acetate;1-(3,5-dichlorophenyl)piperazine;4-[4-(3,5-dichlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
PubChem CID162118604
Molecular FormulaC67H83Cl8N9O12
Molecular Weight1490.08 g/mol
Exact Mass1485.37
IUPAC Nametert-butyl 6-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3,6-dioxohexanoate;tert-butyl 2-[2-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-3,5-dioxopyrrolidin-2-yl]acetate;1-(3,5-dichlorophenyl)piperazine;4-[4-(3,5-dichlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)CC(=O)CCC(=O)N1CCN(c2cc(Cl)cc(Cl)c2)CC1.CC(C)(C)OC(=O)CC1(CCC(=O)N2CCN(c3cc(Cl)cc(Cl)c3)CC2)NC(=O)CC1=O.Clc1cc(Cl)cc(N2CCNCC2)c1.O=C(O)CCC(=O)N1CCN(c2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C23H29Cl2N3O5.C20H26Cl2N2O4.C14H16Cl2N2O3.C10H12Cl2N2/c1-22(2,3)33-21(32)14-23(18(29)13-19(30)26-23)5-4-20(31)28-8-6-27(7-9-28)17-11-15(24)10-16(25)12-17;1-20(2,3)28-19(27)13-17(25)4-5-18(26)24-8-6-23(7-9-24)16-11-14(21)10-15(22)12-16;15-10-7-11(16)9-12(8-10)17-3-5-18(6-4-17)13(19)1-2-14(20)21;11-8-5-9(12)7-10(6-8)14-3-1-13-2-4-14/h10-12H,4-9,13-14H2,1-3H3,(H,26,30);10-12H,4-9,13H2,1-3H3;7-9H,1-6H2,(H,20,21);5-7,13H,1-4H2
InChIKeyZHCIXHMXALGCOT-UHFFFAOYSA-N
XLogP11.61
TPSA239.06 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001490.08
LogP ≤ 511.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tert-butyl 6-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3,6-dioxohexanoate;tert-butyl 2-[2-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-3,5-dioxopyrrolidin-2-yl]acetate;1-(3,5-dichlorophenyl)piperazine;4-[4-(3,5-dichlorophenyl)piperazin-1-yl]-4-oxobutanoic acid with MolForge

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Related Compounds

tert-butyl 2-[2-[3-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-3-oxopropyl]-3,5-dioxopyrrolidin-2-yl]acetate;2-[2-[3-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-3-oxopropyl]-3,5-dioxopyrrolidin-2-yl]acetic acid;2-[2-[3-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-3-oxopropyl]-3,5-dioxopyrrolidin-2-yl]-N-(2-hydroxyethyl)acetamide
CID 160837081
tert-butyl N-[5-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2,5-dioxopentyl]carbamate
CID 121448993
5-(aminomethyl)-5-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 121437901
5-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-5-methylimidazolidine-2,4-dione
CID 121448965
3-[4-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-2,5-dioxoimidazolidin-4-yl]propanamide
CID 174993219
2-[4-[3-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-3-oxopropyl]-2,5-dioxoimidazolidin-4-yl]acetic acid;ethane
CID 145108957
(5R)-5-[(2R)-3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2-methyl-3-oxopropyl]-5-(2-methylsulfanylethyl)pyrrolidine-2,4-dione;(5S)-5-[(2S)-3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2-methyl-3-oxopropyl]-5-(2-methylsulfanylethyl)pyrrolidine-2,4-dione;(5R)-5-[(2R)-3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2-methyl-3-oxopropyl]-5-(2-methylsulfonylethyl)pyrrolidine-2,4-dione;(5S)-5-[(2S)-3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2-methyl-3-oxopropyl]-5-(2-methylsulfonylethyl)pyrrolidine-2,4-dione
CID 159314507
4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 851796
(5R)-5-[3-[4-(4-chloro-3,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-methylimidazolidine-2,4-dione
CID 121449011
5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5-cyclopentylpyrrolidine-2,4-dione
CID 159160080
5-[3-[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-methylpyrrolidine-2,4-dione
CID 157376376
1-[4-(3,5-dichlorophenyl)piperazin-1-yl]pentan-1-one
CID 113080325

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3,6-dioxohexanoate;tert-butyl 2-[2-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-3,5-dioxopyrrolidin-2-yl]acetate;1-(3,5-dichlorophenyl)piperazine;4-[4-(3,5-dichlorophenyl)piperazin-1-yl]-4-oxobutanoic acid?
The IUPAC name of tert-butyl 6-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3,6-dioxohexanoate;tert-butyl 2-[2-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-3,5-dioxopyrrolidin-2-yl]acetate;1-(3,5-dichlorophenyl)piperazine;4-[4-(3,5-dichlorophenyl)piperazin-1-yl]-4-oxobutanoic acid (CID 162118604) is tert-butyl 6-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3,6-dioxohexanoate;tert-butyl 2-[2-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-3,5-dioxopyrrolidin-2-yl]acetate;1-(3,5-dichlorophenyl)piperazine;4-[4-(3,5-dichlorophenyl)piperazin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for tert-butyl 6-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3,6-dioxohexanoate;tert-butyl 2-[2-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-3,5-dioxopyrrolidin-2-yl]acetate;1-(3,5-dichlorophenyl)piperazine;4-[4-(3,5-dichlorophenyl)piperazin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for tert-butyl 6-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3,6-dioxohexanoate;tert-butyl 2-[2-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-3,5-dioxopyrrolidin-2-yl]acetate;1-(3,5-dichlorophenyl)piperazine;4-[4-(3,5-dichlorophenyl)piperazin-1-yl]-4-oxobutanoic acid is CC(C)(C)OC(=O)CC(=O)CCC(=O)N1CCN(c2cc(Cl)cc(Cl)c2)CC1.CC(C)(C)OC(=O)CC1(CCC(=O)N2CCN(c3cc(Cl)cc(Cl)c3)CC2)NC(=O)CC1=O.Clc1cc(Cl)cc(N2CCNCC2)c1.O=C(O)CCC(=O)N1CCN(c2cc(Cl)cc(Cl)c2)CC1.
What is the InChIKey of tert-butyl 6-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3,6-dioxohexanoate;tert-butyl 2-[2-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-3,5-dioxopyrrolidin-2-yl]acetate;1-(3,5-dichlorophenyl)piperazine;4-[4-(3,5-dichlorophenyl)piperazin-1-yl]-4-oxobutanoic acid?
The InChIKey is ZHCIXHMXALGCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29Cl2N3O5.C20H26Cl2N2O4.C14H16Cl2N2O3.C10H12Cl2N2/c1-22(2,3)33-21(32)14-23(18(29)13-19(30)26-23)5-4-20(31)28-8-6-27(7-9-28)17-11-15(24)10-16(25)12-17;1-20(2,3)28-19(27)13-17(25)4-5-18(26)24-8-6-23(7-9-24)16-11-14(21)10-15(22)12-16;15-10-7-11(16)9-12(8-10)17-3-5-18(6-4-17)13(19)1-2-14(20)21;11-8-5-9(12)7-10(6-8)14-3-1-13-2-4-14/h10-12H,4-9,13-14H2,1-3H3,(H,26,30);10-12H,4-9,13H2,1-3H3;7-9H,1-6H2,(H,20,21);5-7,13H,1-4H2.
What are the key properties of tert-butyl 6-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3,6-dioxohexanoate;tert-butyl 2-[2-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-3,5-dioxopyrrolidin-2-yl]acetate;1-(3,5-dichlorophenyl)piperazine;4-[4-(3,5-dichlorophenyl)piperazin-1-yl]-4-oxobutanoic acid?
tert-butyl 6-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3,6-dioxohexanoate;tert-butyl 2-[2-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-3,5-dioxopyrrolidin-2-yl]acetate;1-(3,5-dichlorophenyl)piperazine;4-[4-(3,5-dichlorophenyl)piperazin-1-yl]-4-oxobutanoic acid has a molecular weight of 1490.08 g/mol, XLogP of 11.61, 17 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3,6-dioxohexanoate;tert-butyl 2-[2-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-3,5-dioxopyrrolidin-2-yl]acetate;1-(3,5-dichlorophenyl)piperazine;4-[4-(3,5-dichlorophenyl)piperazin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 162118604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).