benzyl (3S)-4-cyclopropyl-3-methyl-5-oxopiperazine-1-carboxylate;(3-bromo-2-pyridinyl)-(4-chlorophenyl)methanone;(12S)-8-(4-chlorophenyl)-11-cyclopropyl-12-methyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;(6S)-1-cyclopropyl-6-methylpiperazin-2-one;1-methylcyclohexa-1,4-diene;palladium;tetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38-nonadecayne;tetratetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42-henicosayne;tritetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-henicosayne;dihydrate

C190H89BrCl2N8O8Pd — CID 160527653

About benzyl (3S)-4-cyclopropyl-3-methyl-5-oxopiperazine-1-carboxylate;(3-bromo-2-pyridinyl)-(4-chlorophenyl)methanone;(12S)-8-(4-chlorophenyl)-11-cyclopropyl-12-methyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;(6S)-1-cyclopropyl-6-methylpiperazin-2-one;1-methylcyclohexa-1,4-diene;palladium;tetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38-nonadecayne;tetratetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42-henicosayne;tritetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-henicosayne;dihydrate

benzyl (3S)-4-cyclopropyl-3-methyl-5-oxopiperazine-1-carboxylate;(3-bromo-2-pyridinyl)-(4-chlorophenyl)methanone;(12S)-8-(4-chlorophenyl)-11-cyclopropyl-12-methyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;(6S)-1-cyclopropyl-6-methylpiperazin-2-one;1-methylcyclohexa-1,4-diene;palladium;tetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38-nonadecayne;tetratetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42-henicosayne;tritetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-henicosayne;dihydrate (PubChem CID 160527653) has the molecular formula C190H89BrCl2N8O8Pd and a molecular weight of 2869.08 g/mol. Its IUPAC name is benzyl (3S)-4-cyclopropyl-3-methyl-5-oxopiperazine-1-carboxylate;(3-bromo-2-pyridinyl)-(4-chlorophenyl)methanone;(12S)-8-(4-chlorophenyl)-11-cyclopropyl-12-methyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;(6S)-1-cyclopropyl-6-methylpiperazin-2-one;1-methylcyclohexa-1,4-diene;palladium;tetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38-nonadecayne;tetratetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42-henicosayne;tritetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-henicosayne;dihydrate.

Molecular Properties

• Compound Name: benzyl (3S)-4-cyclopropyl-3-methyl-5-oxopiperazine-1-carboxylate;(3-bromo-2-pyridinyl)-(4-chlorophenyl)methanone;(12S)-8-(4-chlorophenyl)-11-cyclopropyl-12-methyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;(6S)-1-cyclopropyl-6-methylpiperazin-2-one;1-methylcyclohexa-1,4-diene;palladium;tetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38-nonadecayne;tetratetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42-henicosayne;tritetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-henicosayne;dihydrate
• PubChem CID: 160527653
• Molecular Formula: C190H89BrCl2N8O8Pd
• Molecular Weight: 2869.08 g/mol
• Exact Mass: 2864.44
• IUPAC Name: benzyl (3S)-4-cyclopropyl-3-methyl-5-oxopiperazine-1-carboxylate;(3-bromo-2-pyridinyl)-(4-chlorophenyl)methanone;(12S)-8-(4-chlorophenyl)-11-cyclopropyl-12-methyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;(6S)-1-cyclopropyl-6-methylpiperazin-2-one;1-methylcyclohexa-1,4-diene;palladium;tetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38-nonadecayne;tetratetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42-henicosayne;tritetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-henicosayne;dihydrate
• SMILES: C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC1=CCC=CC1.C[C@H]1CN(C(=O)OCc2ccccc2)CC(=O)N1C1CC1.C[C@H]1CNCC(=O)N1C1CC1.C[C@H]1Cn2c(c(-c3ccc(Cl)cc3)c3ncccc32)C(=O)N1C1CC1.O.O.O=C(c1ccc(Cl)cc1)c1ncccc1Br.[Pd]
• InChI: InChI=1S/C44H6.C43H4.C40H6.C20H18ClN3O.C16H20N2O3.C12H7BrClNO.C8H14N2O.C7H10.2H2O.Pd/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-12-11-23-16-3-2-10-22-18(16)17(13-4-6-14(21)7-5-13)19(23)20(25)24(12)15-8-9-15;1-12-9-17(10-15(19)18(12)14-7-8-14)16(20)21-11-13-5-3-2-4-6-13;13-10-2-1-7-15-11(10)12(16)8-3-5-9(14)6-4-8;1-6-4-9-5-8(11)10(6)7-2-3-7;1-7-5-3-2-4-6-7;;;/h1-2H3;1H,2H3;1-2H3;2-7,10,12,15H,8-9,11H2,1H3;2-6,12,14H,7-11H2,1H3;1-7H;6-7,9H,2-5H2,1H3;2-3,6H,4-5H2,1H3;2*1H2;/t;;;2*12-;;6-;;;;/m...00.0..../s1
• InChIKey: GYEBZBMEVSDXAG-NMJZTRIJSA-N
• XLogP: 13.61
• TPSA: 213.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 210
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2869.08
LogP ≤ 5	13.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-4-cyclopropyl-3-methyl-5-oxopiperazine-1-carboxylate;(3-bromo-2-pyridinyl)-(4-chlorophenyl)methanone;(12S)-8-(4-chlorophenyl)-11-cyclopropyl-12-methyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;(6S)-1-cyclopropyl-6-methylpiperazin-2-one;1-methylcyclohexa-1,4-diene;palladium;tetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38-nonadecayne;tetratetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42-henicosayne;tritetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-henicosayne;dihydrate?

The IUPAC name of benzyl (3S)-4-cyclopropyl-3-methyl-5-oxopiperazine-1-carboxylate;(3-bromo-2-pyridinyl)-(4-chlorophenyl)methanone;(12S)-8-(4-chlorophenyl)-11-cyclopropyl-12-methyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;(6S)-1-cyclopropyl-6-methylpiperazin-2-one;1-methylcyclohexa-1,4-diene;palladium;tetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38-nonadecayne;tetratetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42-henicosayne;tritetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-henicosayne;dihydrate (CID 160527653) is benzyl (3S)-4-cyclopropyl-3-methyl-5-oxopiperazine-1-carboxylate;(3-bromo-2-pyridinyl)-(4-chlorophenyl)methanone;(12S)-8-(4-chlorophenyl)-11-cyclopropyl-12-methyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;(6S)-1-cyclopropyl-6-methylpiperazin-2-one;1-methylcyclohexa-1,4-diene;palladium;tetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38-nonadecayne;tetratetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42-henicosayne;tritetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-henicosayne;dihydrate.

What is the SMILES notation for benzyl (3S)-4-cyclopropyl-3-methyl-5-oxopiperazine-1-carboxylate;(3-bromo-2-pyridinyl)-(4-chlorophenyl)methanone;(12S)-8-(4-chlorophenyl)-11-cyclopropyl-12-methyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;(6S)-1-cyclopropyl-6-methylpiperazin-2-one;1-methylcyclohexa-1,4-diene;palladium;tetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38-nonadecayne;tetratetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42-henicosayne;tritetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-henicosayne;dihydrate?

The canonical SMILES for benzyl (3S)-4-cyclopropyl-3-methyl-5-oxopiperazine-1-carboxylate;(3-bromo-2-pyridinyl)-(4-chlorophenyl)methanone;(12S)-8-(4-chlorophenyl)-11-cyclopropyl-12-methyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;(6S)-1-cyclopropyl-6-methylpiperazin-2-one;1-methylcyclohexa-1,4-diene;palladium;tetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38-nonadecayne;tetratetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42-henicosayne;tritetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-henicosayne;dihydrate is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC1=CCC=CC1.C[C@H]1CN(C(=O)OCc2ccccc2)CC(=O)N1C1CC1.C[C@H]1CNCC(=O)N1C1CC1.C[C@H]1Cn2c(c(-c3ccc(Cl)cc3)c3ncccc32)C(=O)N1C1CC1.O.O.O=C(c1ccc(Cl)cc1)c1ncccc1Br.[Pd].

What is the InChIKey of benzyl (3S)-4-cyclopropyl-3-methyl-5-oxopiperazine-1-carboxylate;(3-bromo-2-pyridinyl)-(4-chlorophenyl)methanone;(12S)-8-(4-chlorophenyl)-11-cyclopropyl-12-methyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;(6S)-1-cyclopropyl-6-methylpiperazin-2-one;1-methylcyclohexa-1,4-diene;palladium;tetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38-nonadecayne;tetratetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42-henicosayne;tritetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-henicosayne;dihydrate?

The InChIKey is GYEBZBMEVSDXAG-NMJZTRIJSA-N. The full InChI is InChI=1S/C44H6.C43H4.C40H6.C20H18ClN3O.C16H20N2O3.C12H7BrClNO.C8H14N2O.C7H10.2H2O.Pd/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-12-11-23-16-3-2-10-22-18(16)17(13-4-6-14(21)7-5-13)19(23)20(25)24(12)15-8-9-15;1-12-9-17(10-15(19)18(12)14-7-8-14)16(20)21-11-13-5-3-2-4-6-13;13-10-2-1-7-15-11(10)12(16)8-3-5-9(14)6-4-8;1-6-4-9-5-8(11)10(6)7-2-3-7;1-7-5-3-2-4-6-7;;;/h1-2H3;1H,2H3;1-2H3;2-7,10,12,15H,8-9,11H2,1H3;2-6,12,14H,7-11H2,1H3;1-7H;6-7,9H,2-5H2,1H3;2-3,6H,4-5H2,1H3;2*1H2;/t;;;2*12-;;6-;;;;/m...00.0..../s1.

What are the key properties of benzyl (3S)-4-cyclopropyl-3-methyl-5-oxopiperazine-1-carboxylate;(3-bromo-2-pyridinyl)-(4-chlorophenyl)methanone;(12S)-8-(4-chlorophenyl)-11-cyclopropyl-12-methyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;(6S)-1-cyclopropyl-6-methylpiperazin-2-one;1-methylcyclohexa-1,4-diene;palladium;tetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38-nonadecayne;tetratetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42-henicosayne;tritetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-henicosayne;dihydrate?

benzyl (3S)-4-cyclopropyl-3-methyl-5-oxopiperazine-1-carboxylate;(3-bromo-2-pyridinyl)-(4-chlorophenyl)methanone;(12S)-8-(4-chlorophenyl)-11-cyclopropyl-12-methyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;(6S)-1-cyclopropyl-6-methylpiperazin-2-one;1-methylcyclohexa-1,4-diene;palladium;tetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38-nonadecayne;tetratetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42-henicosayne;tritetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-henicosayne;dihydrate has a molecular weight of 2869.08 g/mol, XLogP of 13.61, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3S)-4-cyclopropyl-3-methyl-5-oxopiperazine-1-carboxylate;(3-bromo-2-pyridinyl)-(4-chlorophenyl)methanone;(12S)-8-(4-chlorophenyl)-11-cyclopropyl-12-methyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;(6S)-1-cyclopropyl-6-methylpiperazin-2-one;1-methylcyclohexa-1,4-diene;palladium;tetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38-nonadecayne;tetratetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42-henicosayne;tritetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-henicosayne;dihydrate is sourced from PubChem (CID 160527653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).