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-triene-12-carbonyl]-1-bicyclo[3.3.1]nonanyl]amino]methyl]piperidin-1-yl]isoindole-1,3-dione

C44H51N9O6 — CID 167063338

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-triene-12-carbonyl]-1-bicyclo[3.3.1]nonanyl]amino]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-triene-12-carbonyl]-1-bicyclo[3.3.1]nonanyl]amino]methyl]piperidin-1-yl]isoindole-1,3-dione (PubChem CID 167063338) has the molecular formula C44H51N9O6 and a molecular weight of 801.95 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-triene-12-carbonyl]-1-bicyclo[3.3.1]nonanyl]amino]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-triene-12-carbonyl]-1-bicyclo[3.3.1]nonanyl]amino]methyl]piperidin-1-yl]isoindole-1,3-dione
• PubChem CID: 167063338
• Molecular Formula: C44H51N9O6
• Molecular Weight: 801.95 g/mol
• Exact Mass: 801.40
• 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-triene-12-carbonyl]-1-bicyclo[3.3.1]nonanyl]amino]methyl]piperidin-1-yl]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(N4CCC(CNC56CCCC(C5)C(C(=O)N5CCN7c8cc(-c9ccccc9O)nnc8NC[C@H]7C5)CC6)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C44H51N9O6/c54-37-6-2-1-5-32(37)34-21-36-39(49-48-34)45-24-29-25-51(18-19-52(29)36)41(57)30-11-15-44(14-3-4-27(30)22-44)46-23-26-12-16-50(17-13-26)28-7-8-31-33(20-28)43(59)53(42(31)58)35-9-10-38(55)47-40(35)56/h1-2,5-8,20-21,26-27,29-30,35,46,54H,3-4,9-19,22-25H2,(H,45,49)(H,47,55,56)/t27?,29-,30?,35?,44?/m0/s1
• InChIKey: IRSCUPYJBOFLKM-YGUPFNRCSA-N
• XLogP: 3.54
• TPSA: 180.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.95
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	4
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-triene-12-carbonyl]-1-bicyclo[3.3.1]nonanyl]amino]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-triene-12-carbonyl]-1-bicyclo[3.3.1]nonanyl]amino]methyl]piperidin-1-yl]isoindole-1,3-dione (CID 167063338) 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-triene-12-carbonyl]-1-bicyclo[3.3.1]nonanyl]amino]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-triene-12-carbonyl]-1-bicyclo[3.3.1]nonanyl]amino]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-triene-12-carbonyl]-1-bicyclo[3.3.1]nonanyl]amino]methyl]piperidin-1-yl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(N4CCC(CNC56CCCC(C5)C(C(=O)N5CCN7c8cc(-c9ccccc9O)nnc8NC[C@H]7C5)CC6)CC4)cc3C2=O)C(=O)N1.

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-triene-12-carbonyl]-1-bicyclo[3.3.1]nonanyl]amino]methyl]piperidin-1-yl]isoindole-1,3-dione?

The InChIKey is IRSCUPYJBOFLKM-YGUPFNRCSA-N. The full InChI is InChI=1S/C44H51N9O6/c54-37-6-2-1-5-32(37)34-21-36-39(49-48-34)45-24-29-25-51(18-19-52(29)36)41(57)30-11-15-44(14-3-4-27(30)22-44)46-23-26-12-16-50(17-13-26)28-7-8-31-33(20-28)43(59)53(42(31)58)35-9-10-38(55)47-40(35)56/h1-2,5-8,20-21,26-27,29-30,35,46,54H,3-4,9-19,22-25H2,(H,45,49)(H,47,55,56)/t27?,29-,30?,35?,44?/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-triene-12-carbonyl]-1-bicyclo[3.3.1]nonanyl]amino]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-triene-12-carbonyl]-1-bicyclo[3.3.1]nonanyl]amino]methyl]piperidin-1-yl]isoindole-1,3-dione has a molecular weight of 801.95 g/mol, XLogP of 3.54, 7 rotatable bonds, 4 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-triene-12-carbonyl]-1-bicyclo[3.3.1]nonanyl]amino]methyl]piperidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 167063338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).