5-[4-[[1-[5-[2-[(2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[(1S)-2,4-dioxocyclohexyl]isoindole-1,3-dione

C43H48ClN9O5 — CID 158948219

About 5-[4-[[1-[5-[2-[(2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[(1S)-2,4-dioxocyclohexyl]isoindole-1,3-dione

5-[4-[[1-[5-[2-[(2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[(1S)-2,4-dioxocyclohexyl]isoindole-1,3-dione (PubChem CID 158948219) has the molecular formula C43H48ClN9O5 and a molecular weight of 806.37 g/mol. Its IUPAC name is 5-[4-[[1-[5-[2-[(2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[(1S)-2,4-dioxocyclohexyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[[1-[5-[2-[(2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[(1S)-2,4-dioxocyclohexyl]isoindole-1,3-dione
• PubChem CID: 158948219
• Molecular Formula: C43H48ClN9O5
• Molecular Weight: 806.37 g/mol
• Exact Mass: 805.35
• IUPAC Name: 5-[4-[[1-[5-[2-[(2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[(1S)-2,4-dioxocyclohexyl]isoindole-1,3-dione
• SMILES: [C-]#[N+]c1ccc(N2C[C@@H](C)N(C(=O)Cc3cnc(N4CCC(CN5CCN(c6ccc7c(c6)C(=O)N([C@H]6CCC(=O)CC6=O)C7=O)CC5)CC4)nc3)C[C@@H]2C)cc1Cl
• InChI: InChI=1S/C43H48ClN9O5/c1-27-25-52(28(2)24-51(27)32-5-8-37(45-3)36(44)20-32)40(56)18-30-22-46-43(47-23-30)50-12-10-29(11-13-50)26-48-14-16-49(17-15-48)31-4-7-34-35(19-31)42(58)53(41(34)57)38-9-6-33(54)21-39(38)55/h4-5,7-8,19-20,22-23,27-29,38H,6,9-18,21,24-26H2,1-2H3/t27-,28+,38-/m0/s1
• InChIKey: JLCCCUXOQKDGCT-GGXMLBGGSA-N
• XLogP: 4.67
• TPSA: 134.93 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.37
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[1-[5-[2-[(2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[(1S)-2,4-dioxocyclohexyl]isoindole-1,3-dione?

The IUPAC name of 5-[4-[[1-[5-[2-[(2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[(1S)-2,4-dioxocyclohexyl]isoindole-1,3-dione (CID 158948219) is 5-[4-[[1-[5-[2-[(2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[(1S)-2,4-dioxocyclohexyl]isoindole-1,3-dione.

What is the SMILES notation for 5-[4-[[1-[5-[2-[(2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[(1S)-2,4-dioxocyclohexyl]isoindole-1,3-dione?

The canonical SMILES for 5-[4-[[1-[5-[2-[(2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[(1S)-2,4-dioxocyclohexyl]isoindole-1,3-dione is [C-]#[N+]c1ccc(N2C[C@@H](C)N(C(=O)Cc3cnc(N4CCC(CN5CCN(c6ccc7c(c6)C(=O)N([C@H]6CCC(=O)CC6=O)C7=O)CC5)CC4)nc3)C[C@@H]2C)cc1Cl.

What is the InChIKey of 5-[4-[[1-[5-[2-[(2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[(1S)-2,4-dioxocyclohexyl]isoindole-1,3-dione?

The InChIKey is JLCCCUXOQKDGCT-GGXMLBGGSA-N. The full InChI is InChI=1S/C43H48ClN9O5/c1-27-25-52(28(2)24-51(27)32-5-8-37(45-3)36(44)20-32)40(56)18-30-22-46-43(47-23-30)50-12-10-29(11-13-50)26-48-14-16-49(17-15-48)31-4-7-34-35(19-31)42(58)53(41(34)57)38-9-6-33(54)21-39(38)55/h4-5,7-8,19-20,22-23,27-29,38H,6,9-18,21,24-26H2,1-2H3/t27-,28+,38-/m0/s1.

What are the key properties of 5-[4-[[1-[5-[2-[(2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[(1S)-2,4-dioxocyclohexyl]isoindole-1,3-dione?

5-[4-[[1-[5-[2-[(2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[(1S)-2,4-dioxocyclohexyl]isoindole-1,3-dione has a molecular weight of 806.37 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[1-[5-[2-[(2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[(1S)-2,4-dioxocyclohexyl]isoindole-1,3-dione is sourced from PubChem (CID 158948219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).