2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]piperidin-1-yl]isoindole-1,3-dione

C40H45N9O5 — CID 163294059

About 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]piperidin-1-yl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]piperidin-1-yl]isoindole-1,3-dione (PubChem CID 163294059) has the molecular formula C40H45N9O5 and a molecular weight of 731.86 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]piperidin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]piperidin-1-yl]isoindole-1,3-dione
• PubChem CID: 163294059
• Molecular Formula: C40H45N9O5
• Molecular Weight: 731.86 g/mol
• Exact Mass: 731.35
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]piperidin-1-yl]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(N4CCC(CN5CC6CC6(CN6CCN7c8cc(-c9ccccc9O)nnc8NC[C@H]7C6)C5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C40H45N9O5/c50-34-4-2-1-3-29(34)31-16-33-36(44-43-31)41-18-27-21-45(13-14-48(27)33)22-40-17-25(40)20-46(23-40)19-24-9-11-47(12-10-24)26-5-6-28-30(15-26)39(54)49(38(28)53)32-7-8-35(51)42-37(32)52/h1-6,15-16,24-25,27,32,50H,7-14,17-23H2,(H,41,44)(H,42,51,52)/t25?,27-,32?,40?/m0/s1
• InChIKey: WBVDKYDGMUXSGA-LGIHMEMSSA-N
• XLogP: 2.40
• TPSA: 154.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.86
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]piperidin-1-yl]isoindole-1,3-dione (CID 163294059) is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]piperidin-1-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]piperidin-1-yl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(N4CCC(CN5CC6CC6(CN6CCN7c8cc(-c9ccccc9O)nnc8NC[C@H]7C6)C5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?

The InChIKey is WBVDKYDGMUXSGA-LGIHMEMSSA-N. The full InChI is InChI=1S/C40H45N9O5/c50-34-4-2-1-3-29(34)31-16-33-36(44-43-31)41-18-27-21-45(13-14-48(27)33)22-40-17-25(40)20-46(23-40)19-24-9-11-47(12-10-24)26-5-6-28-30(15-26)39(54)49(38(28)53)32-7-8-35(51)42-37(32)52/h1-6,15-16,24-25,27,32,50H,7-14,17-23H2,(H,41,44)(H,42,51,52)/t25?,27-,32?,40?/m0/s1.

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]piperidin-1-yl]isoindole-1,3-dione has a molecular weight of 731.86 g/mol, XLogP of 2.40, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]piperidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 163294059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).