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

C66H85Cl3N10O15 — CID 160837081

About 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

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 (PubChem CID 160837081) has the molecular formula C66H85Cl3N10O15 and a molecular weight of 1364.82 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 160837081
• Molecular Formula: C66H85Cl3N10O15
• Molecular Weight: 1364.82 g/mol
• Exact Mass: 1362.53
• IUPAC Name: 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
• SMILES: Cc1cc(N2CCN(C(=O)CCC3(CC(=O)NCCO)NC(=O)CC3=O)CC2)ccc1Cl.Cc1cc(N2CCN(C(=O)CCC3(CC(=O)O)NC(=O)CC3=O)CC2)ccc1Cl.Cc1cc(N2CCN(C(=O)CCC3(CC(=O)OC(C)(C)C)NC(=O)CC3=O)CC2)ccc1Cl
• InChI: InChI=1S/C24H32ClN3O5.C22H29ClN4O5.C20H24ClN3O5/c1-16-13-17(5-6-18(16)25)27-9-11-28(12-10-27)21(31)7-8-24(19(29)14-20(30)26-24)15-22(32)33-23(2,3)4;1-15-12-16(2-3-17(15)23)26-7-9-27(10-8-26)21(32)4-5-22(14-20(31)24-6-11-28)18(29)13-19(30)25-22;1-13-10-14(2-3-15(13)21)23-6-8-24(9-7-23)18(27)4-5-20(12-19(28)29)16(25)11-17(26)22-20/h5-6,13H,7-12,14-15H2,1-4H3,(H,26,30);2-3,12,28H,4-11,13-14H2,1H3,(H,24,31)(H,25,30);2-3,10H,4-9,11-12H2,1H3,(H,22,26)(H,28,29)
• InChIKey: SHNUQORRWLAXSW-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 322.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1364.82
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cc(N2CCN(C(=O)CCC3(CC(=O)NCCO)NC(=O)CC3=O)CC2)ccc1Cl.Cc1cc(N2CCN(C(=O)CCC3(CC(=O)O)NC(=O)CC3=O)CC2)ccc1Cl.Cc1cc(N2CCN(C(=O)CCC3(CC(=O)OC(C)(C)C)NC(=O)CC3=O)CC2)ccc1Cl.

What is the InChIKey of 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?

The InChIKey is SHNUQORRWLAXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN3O5.C22H29ClN4O5.C20H24ClN3O5/c1-16-13-17(5-6-18(16)25)27-9-11-28(12-10-27)21(31)7-8-24(19(29)14-20(30)26-24)15-22(32)33-23(2,3)4;1-15-12-16(2-3-17(15)23)26-7-9-27(10-8-26)21(32)4-5-22(14-20(31)24-6-11-28)18(29)13-19(30)25-22;1-13-10-14(2-3-15(13)21)23-6-8-24(9-7-23)18(27)4-5-20(12-19(28)29)16(25)11-17(26)22-20/h5-6,13H,7-12,14-15H2,1-4H3,(H,26,30);2-3,12,28H,4-11,13-14H2,1H3,(H,24,31)(H,25,30);2-3,10H,4-9,11-12H2,1H3,(H,22,26)(H,28,29).

What are the key properties of 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?

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 has a molecular weight of 1364.82 g/mol, XLogP of 4.42, 20 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 160837081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).