2-(2,6-dioxopiperidin-3-yl)-5-[2-[(1R,5S)-6-[[(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]-7-azaspiro[3.5]nonan-7-yl]isoindole-1,3-dione

C42H47N9O5 — CID 167063531

About 2-(2,6-dioxopiperidin-3-yl)-5-[2-[(1R,5S)-6-[[(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]-7-azaspiro[3.5]nonan-7-yl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[2-[(1R,5S)-6-[[(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]-7-azaspiro[3.5]nonan-7-yl]isoindole-1,3-dione (PubChem CID 167063531) has the molecular formula C42H47N9O5 and a molecular weight of 757.90 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[2-[(1R,5S)-6-[[(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]-7-azaspiro[3.5]nonan-7-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[2-[(1R,5S)-6-[[(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]-7-azaspiro[3.5]nonan-7-yl]isoindole-1,3-dione
• PubChem CID: 167063531
• Molecular Formula: C42H47N9O5
• Molecular Weight: 757.90 g/mol
• Exact Mass: 757.37
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[2-[(1R,5S)-6-[[(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]-7-azaspiro[3.5]nonan-7-yl]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(N4CCC5(CC4)CC(N4C[C@@H]6C(CN7CCN8c9cc(-c%10ccccc%10O)nnc9NC[C@H]8C7)[C@@H]6C4)C5)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C42H47N9O5/c52-36-4-2-1-3-28(36)33-16-35-38(46-45-33)43-19-26-20-47(13-14-50(26)35)21-30-31-22-49(23-32(30)31)25-17-42(18-25)9-11-48(12-10-42)24-5-6-27-29(15-24)41(56)51(40(27)55)34-7-8-37(53)44-39(34)54/h1-6,15-16,25-26,30-32,34,52H,7-14,17-23H2,(H,43,46)(H,44,53,54)/t26-,30?,31-,32+,34?/m0/s1
• InChIKey: LZSHBOQOKYOKLA-LPUABGSSSA-N
• XLogP: 2.79
• TPSA: 154.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.90
LogP ≤ 5	2.79
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-[2-[(1R,5S)-6-[[(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]-7-azaspiro[3.5]nonan-7-yl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[(1R,5S)-6-[[(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]-7-azaspiro[3.5]nonan-7-yl]isoindole-1,3-dione (CID 167063531) is 2-(2,6-dioxopiperidin-3-yl)-5-[2-[(1R,5S)-6-[[(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]-7-azaspiro[3.5]nonan-7-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[(1R,5S)-6-[[(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]-7-azaspiro[3.5]nonan-7-yl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[(1R,5S)-6-[[(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]-7-azaspiro[3.5]nonan-7-yl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(N4CCC5(CC4)CC(N4C[C@@H]6C(CN7CCN8c9cc(-c%10ccccc%10O)nnc9NC[C@H]8C7)[C@@H]6C4)C5)cc3C2=O)C(=O)N1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[(1R,5S)-6-[[(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]-7-azaspiro[3.5]nonan-7-yl]isoindole-1,3-dione?

The InChIKey is LZSHBOQOKYOKLA-LPUABGSSSA-N. The full InChI is InChI=1S/C42H47N9O5/c52-36-4-2-1-3-28(36)33-16-35-38(46-45-33)43-19-26-20-47(13-14-50(26)35)21-30-31-22-49(23-32(30)31)25-17-42(18-25)9-11-48(12-10-42)24-5-6-27-29(15-24)41(56)51(40(27)55)34-7-8-37(53)44-39(34)54/h1-6,15-16,25-26,30-32,34,52H,7-14,17-23H2,(H,43,46)(H,44,53,54)/t26-,30?,31-,32+,34?/m0/s1.

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[(1R,5S)-6-[[(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]-7-azaspiro[3.5]nonan-7-yl]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[2-[(1R,5S)-6-[[(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]-7-azaspiro[3.5]nonan-7-yl]isoindole-1,3-dione has a molecular weight of 757.90 g/mol, XLogP of 2.79, 6 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-[2-[(1R,5S)-6-[[(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]-7-azaspiro[3.5]nonan-7-yl]isoindole-1,3-dione is sourced from PubChem (CID 167063531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).