2-(2,4-dioxocyclohexyl)-5-[4-[[1-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione

C47H57N9O5 — CID 159406167

About 2-(2,4-dioxocyclohexyl)-5-[4-[[1-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione

2-(2,4-dioxocyclohexyl)-5-[4-[[1-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione (PubChem CID 159406167) has the molecular formula C47H57N9O5 and a molecular weight of 828.03 g/mol. Its IUPAC name is 2-(2,4-dioxocyclohexyl)-5-[4-[[1-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,4-dioxocyclohexyl)-5-[4-[[1-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione
• PubChem CID: 159406167
• Molecular Formula: C47H57N9O5
• Molecular Weight: 828.03 g/mol
• Exact Mass: 827.45
• IUPAC Name: 2-(2,4-dioxocyclohexyl)-5-[4-[[1-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione
• SMILES: C[C@H]1CN(c2cc(C3=NCc4ccc(OC5(C)CC5)cc43)ncn2)CCN1CCN1CCC(CN2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)CC3=O)C4=O)CC2)CC1
• InChI: InChI=1S/C47H57N9O5/c1-31-28-55(43-26-40(49-30-50-43)44-38-25-36(61-47(2)11-12-47)6-3-33(38)27-48-44)22-21-53(31)18-15-51-13-9-32(10-14-51)29-52-16-19-54(20-17-52)34-4-7-37-39(23-34)46(60)56(45(37)59)41-8-5-35(57)24-42(41)58/h3-4,6-7,23,25-26,30-32,41H,5,8-22,24,27-29H2,1-2H3/t31-,41?/m0/s1
• InChIKey: LNZBDWJODMKDNZ-HCRWCUGGSA-N
• XLogP: 4.09
• TPSA: 135.09 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.03
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxocyclohexyl)-5-[4-[[1-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-(2,4-dioxocyclohexyl)-5-[4-[[1-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione (CID 159406167) is 2-(2,4-dioxocyclohexyl)-5-[4-[[1-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,4-dioxocyclohexyl)-5-[4-[[1-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,4-dioxocyclohexyl)-5-[4-[[1-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione is C[C@H]1CN(c2cc(C3=NCc4ccc(OC5(C)CC5)cc43)ncn2)CCN1CCN1CCC(CN2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)CC3=O)C4=O)CC2)CC1.

What is the InChIKey of 2-(2,4-dioxocyclohexyl)-5-[4-[[1-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione?

The InChIKey is LNZBDWJODMKDNZ-HCRWCUGGSA-N. The full InChI is InChI=1S/C47H57N9O5/c1-31-28-55(43-26-40(49-30-50-43)44-38-25-36(61-47(2)11-12-47)6-3-33(38)27-48-44)22-21-53(31)18-15-51-13-9-32(10-14-51)29-52-16-19-54(20-17-52)34-4-7-37-39(23-34)46(60)56(45(37)59)41-8-5-35(57)24-42(41)58/h3-4,6-7,23,25-26,30-32,41H,5,8-22,24,27-29H2,1-2H3/t31-,41?/m0/s1.

What are the key properties of 2-(2,4-dioxocyclohexyl)-5-[4-[[1-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione?

2-(2,4-dioxocyclohexyl)-5-[4-[[1-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 828.03 g/mol, XLogP of 4.09, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dioxocyclohexyl)-5-[4-[[1-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 159406167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).