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

C41H49N9O5 — CID 163294205

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

2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-methylpiperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione (PubChem CID 163294205) has the molecular formula C41H49N9O5 and a molecular weight of 747.90 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-methylpiperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-methylpiperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione
• PubChem CID: 163294205
• Molecular Formula: C41H49N9O5
• Molecular Weight: 747.90 g/mol
• Exact Mass: 747.39
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-methylpiperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione
• SMILES: CC1CN(CC2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CCC1CN1CCN2c3cc(-c4ccccc4O)nnc3NC[C@H]2C1
• InChI: InChI=1S/C41H49N9O5/c1-25-21-46(13-12-27(25)23-47-16-17-49-29(24-47)20-42-38-35(49)19-33(44-45-38)31-4-2-3-5-36(31)51)22-26-10-14-48(15-11-26)28-6-7-30-32(18-28)41(55)50(40(30)54)34-8-9-37(52)43-39(34)53/h2-7,18-19,25-27,29,34,51H,8-17,20-24H2,1H3,(H,42,45)(H,43,52,53)/t25?,27?,29-,34?/m0/s1
• InChIKey: VNSUKLJREWWXMU-JDZMGXOWSA-N
• XLogP: 3.04
• TPSA: 154.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.90
LogP ≤ 5	3.04
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-[[4-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-methylpiperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-methylpiperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione (CID 163294205) is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-methylpiperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione.

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

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-methylpiperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione is CC1CN(CC2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CCC1CN1CCN2c3cc(-c4ccccc4O)nnc3NC[C@H]2C1.

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

The InChIKey is VNSUKLJREWWXMU-JDZMGXOWSA-N. The full InChI is InChI=1S/C41H49N9O5/c1-25-21-46(13-12-27(25)23-47-16-17-49-29(24-47)20-42-38-35(49)19-33(44-45-38)31-4-2-3-5-36(31)51)22-26-10-14-48(15-11-26)28-6-7-30-32(18-28)41(55)50(40(30)54)34-8-9-37(52)43-39(34)53/h2-7,18-19,25-27,29,34,51H,8-17,20-24H2,1H3,(H,42,45)(H,43,52,53)/t25?,27?,29-,34?/m0/s1.

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

2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-methylpiperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione has a molecular weight of 747.90 g/mol, XLogP of 3.04, 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-[[4-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-methylpiperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 163294205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).