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]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]isoindole-1,3-dione

C40H39N11O5 — CID 167063552

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]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-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]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]isoindole-1,3-dione (PubChem CID 167063552) has the molecular formula C40H39N11O5 and a molecular weight of 753.82 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]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-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]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]isoindole-1,3-dione
• PubChem CID: 167063552
• Molecular Formula: C40H39N11O5
• Molecular Weight: 753.82 g/mol
• Exact Mass: 753.31
• 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]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(N4Cc5cnc(N6C[C@@H]7C(CN8CCN9c%10cc(-c%11ccccc%11O)nnc%10NC[C@H]9C8)[C@@H]7C6)nc5C4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C40H39N11O5/c52-34-4-2-1-3-25(34)30-12-33-36(46-45-30)41-14-23-16-47(9-10-50(23)33)17-27-28-18-49(19-29(27)28)40-42-13-21-15-48(20-31(21)43-40)22-5-6-24-26(11-22)39(56)51(38(24)55)32-7-8-35(53)44-37(32)54/h1-6,11-13,23,27-29,32,52H,7-10,14-20H2,(H,41,46)(H,44,53,54)/t23-,27?,28-,29+,32?/m0/s1
• InChIKey: KFJFHPMWEQMZKQ-PMYMIOEUSA-N
• XLogP: 1.86
• TPSA: 180.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.82
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-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]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]isoindole-1,3-dione (CID 167063552) 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]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-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]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-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]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(N4Cc5cnc(N6C[C@@H]7C(CN8CCN9c%10cc(-c%11ccccc%11O)nnc%10NC[C@H]9C8)[C@@H]7C6)nc5C4)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]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]isoindole-1,3-dione?

The InChIKey is KFJFHPMWEQMZKQ-PMYMIOEUSA-N. The full InChI is InChI=1S/C40H39N11O5/c52-34-4-2-1-3-25(34)30-12-33-36(46-45-30)41-14-23-16-47(9-10-50(23)33)17-27-28-18-49(19-29(27)28)40-42-13-21-15-48(20-31(21)43-40)22-5-6-24-26(11-22)39(56)51(38(24)55)32-7-8-35(53)44-37(32)54/h1-6,11-13,23,27-29,32,52H,7-10,14-20H2,(H,41,46)(H,44,53,54)/t23-,27?,28-,29+,32?/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]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-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]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]isoindole-1,3-dione has a molecular weight of 753.82 g/mol, XLogP of 1.86, 6 rotatable bonds, 3 hydrogen bond donors, and 14 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]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]isoindole-1,3-dione is sourced from PubChem (CID 167063552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).