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

C41H44N10O4 — CID 167063524

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

3-[6-[2-[4-[(E)-2-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]ethenyl]piperidin-1-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167063524) has the molecular formula C41H44N10O4 and a molecular weight of 740.87 g/mol. Its IUPAC name is 3-[6-[2-[4-[(E)-2-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]ethenyl]piperidin-1-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[2-[4-[(E)-2-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]ethenyl]piperidin-1-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167063524
• Molecular Formula: C41H44N10O4
• Molecular Weight: 740.87 g/mol
• Exact Mass: 740.35
• IUPAC Name: 3-[6-[2-[4-[(E)-2-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]ethenyl]piperidin-1-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(CCN4CCC(/C=C/c5cnc(N6CCN7c8cc(-c9ccccc9O)nnc8NC[C@H]7C6)nc5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C41H44N10O4/c52-36-4-2-1-3-32(36)33-20-35-38(47-46-33)42-23-30-25-49(17-18-50(30)35)41-43-21-28(22-44-41)6-5-26-11-14-48(15-12-26)16-13-27-7-8-31-29(19-27)24-51(40(31)55)34-9-10-37(53)45-39(34)54/h1-8,19-22,26,30,34,52H,9-18,23-25H2,(H,42,47)(H,45,53,54)/b6-5+/t30-,34?/m0/s1
• InChIKey: PZWXQKJUOIPHRN-LOKVSNKLSA-N
• XLogP: 3.49
• TPSA: 160.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.87
LogP ≤ 5	3.49
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-[(E)-2-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]ethenyl]piperidin-1-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[2-[4-[(E)-2-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]ethenyl]piperidin-1-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167063524) is 3-[6-[2-[4-[(E)-2-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]ethenyl]piperidin-1-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[2-[4-[(E)-2-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]ethenyl]piperidin-1-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(CCN4CCC(/C=C/c5cnc(N6CCN7c8cc(-c9ccccc9O)nnc8NC[C@H]7C6)nc5)CC4)ccc3C2=O)C(=O)N1.

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

The InChIKey is PZWXQKJUOIPHRN-LOKVSNKLSA-N. The full InChI is InChI=1S/C41H44N10O4/c52-36-4-2-1-3-32(36)33-20-35-38(47-46-33)42-23-30-25-49(17-18-50(30)35)41-43-21-28(22-44-41)6-5-26-11-14-48(15-12-26)16-13-27-7-8-31-29(19-27)24-51(40(31)55)34-9-10-37(53)45-39(34)54/h1-8,19-22,26,30,34,52H,9-18,23-25H2,(H,42,47)(H,45,53,54)/b6-5+/t30-,34?/m0/s1.

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

3-[6-[2-[4-[(E)-2-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]ethenyl]piperidin-1-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 740.87 g/mol, XLogP of 3.49, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[2-[4-[(E)-2-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]ethenyl]piperidin-1-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167063524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).