3-[6-[2-[4-[2-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]ethoxy]piperidin-1-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C42H53N9O5 — CID 163294192

About 3-[6-[2-[4-[2-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]ethoxy]piperidin-1-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[2-[4-[2-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]ethoxy]piperidin-1-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 163294192) has the molecular formula C42H53N9O5 and a molecular weight of 763.94 g/mol. Its IUPAC name is 3-[6-[2-[4-[2-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]ethoxy]piperidin-1-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[2-[4-[2-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]ethoxy]piperidin-1-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 163294192
• Molecular Formula: C42H53N9O5
• Molecular Weight: 763.94 g/mol
• Exact Mass: 763.42
• IUPAC Name: 3-[6-[2-[4-[2-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]ethoxy]piperidin-1-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(CCN4CCC(OCCN5CCC(N6CCN7c8cc(-c9ccccc9O)nnc8NC[C@H]7C6)CC5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C42H53N9O5/c52-38-4-2-1-3-34(38)35-24-37-40(46-45-35)43-25-31-27-49(19-20-50(31)37)30-10-15-48(16-11-30)21-22-56-32-12-17-47(18-13-32)14-9-28-5-6-33-29(23-28)26-51(42(33)55)36-7-8-39(53)44-41(36)54/h1-6,23-24,30-32,36,52H,7-22,25-27H2,(H,43,46)(H,44,53,54)/t31-,36?/m0/s1
• InChIKey: ZXDMWXLFYHLUOZ-BRKUKBBPSA-N
• XLogP: 2.71
• TPSA: 146.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.94
LogP ≤ 5	2.71
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 3-[6-[2-[4-[2-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]ethoxy]piperidin-1-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[2-[4-[2-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]ethoxy]piperidin-1-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 163294192) is 3-[6-[2-[4-[2-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]ethoxy]piperidin-1-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[2-[4-[2-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]ethoxy]piperidin-1-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[2-[4-[2-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]ethoxy]piperidin-1-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(CCN4CCC(OCCN5CCC(N6CCN7c8cc(-c9ccccc9O)nnc8NC[C@H]7C6)CC5)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[2-[4-[2-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]ethoxy]piperidin-1-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is ZXDMWXLFYHLUOZ-BRKUKBBPSA-N. The full InChI is InChI=1S/C42H53N9O5/c52-38-4-2-1-3-34(38)35-24-37-40(46-45-35)43-25-31-27-49(19-20-50(31)37)30-10-15-48(16-11-30)21-22-56-32-12-17-47(18-13-32)14-9-28-5-6-33-29(23-28)26-51(42(33)55)36-7-8-39(53)44-41(36)54/h1-6,23-24,30-32,36,52H,7-22,25-27H2,(H,43,46)(H,44,53,54)/t31-,36?/m0/s1.

What are the key properties of 3-[6-[2-[4-[2-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]ethoxy]piperidin-1-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[2-[4-[2-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]ethoxy]piperidin-1-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 763.94 g/mol, XLogP of 2.71, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[2-[4-[2-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]ethoxy]piperidin-1-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 163294192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).