3-[6-[4-[5-[4-[(1R,2S)-6-[3-[(1R,2S)-1-[4-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-hydroxypentoxy]phenyl]-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]phenoxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-hydroxypentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C95H100N8O12 — CID 134582845

About 3-[6-[4-[5-[4-[(1R,2S)-6-[3-[(1R,2S)-1-[4-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-hydroxypentoxy]phenyl]-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]phenoxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-hydroxypentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[5-[4-[(1R,2S)-6-[3-[(1R,2S)-1-[4-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-hydroxypentoxy]phenyl]-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]phenoxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-hydroxypentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 134582845) has the molecular formula C95H100N8O12 and a molecular weight of 1545.89 g/mol. Its IUPAC name is 3-[6-[4-[5-[4-[(1R,2S)-6-[3-[(1R,2S)-1-[4-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-hydroxypentoxy]phenyl]-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]phenoxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-hydroxypentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[5-[4-[(1R,2S)-6-[3-[(1R,2S)-1-[4-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-hydroxypentoxy]phenyl]-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]phenoxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-hydroxypentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 134582845
• Molecular Formula: C95H100N8O12
• Molecular Weight: 1545.89 g/mol
• Exact Mass: 1544.75
• IUPAC Name: 3-[6-[4-[5-[4-[(1R,2S)-6-[3-[(1R,2S)-1-[4-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-hydroxypentoxy]phenyl]-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]phenoxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-hydroxypentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(N4CCN(CCC(O)CCOc5ccc([C@@H]6c7ccc(OCc8ccccc8)cc7CC[C@@H]6c6cccc(Oc7ccc8c(c7)CC[C@H](c7ccccc7)[C@@H]8c7ccc(OCCC(O)CCN8CCN(c9ccc%10c(c9)CN(C9CCC(=O)NC9=O)C%10=O)CC8)cc7)c6)cc5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C95H100N8O12/c104-73(38-42-98-44-48-100(49-45-98)71-20-30-84-69(54-71)59-102(94(84)110)86-34-36-88(106)96-92(86)108)40-52-112-75-22-14-64(15-23-75)90-80(63-10-5-2-6-11-63)28-18-68-58-79(27-33-83(68)90)115-78-13-7-12-66(57-78)81-29-19-67-56-77(114-61-62-8-3-1-4-9-62)26-32-82(67)91(81)65-16-24-76(25-17-65)113-53-41-74(105)39-43-99-46-50-101(51-47-99)72-21-31-85-70(55-72)60-103(95(85)111)87-35-37-89(107)97-93(87)109/h1-17,20-27,30-33,54-58,73-74,80-81,86-87,90-91,104-105H,18-19,28-29,34-53,59-61H2,(H,96,106,108)(H,97,107,109)/t73?,74?,80-,81-,86?,87?,90+,91+/m1/s1
• InChIKey: TVDGVNJVEKYNAI-YNXQPDTQSA-N
• XLogP: 12.99
• TPSA: 223.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 27
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1545.89
LogP ≤ 5	12.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[5-[4-[(1R,2S)-6-[3-[(1R,2S)-1-[4-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-hydroxypentoxy]phenyl]-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]phenoxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-hydroxypentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[5-[4-[(1R,2S)-6-[3-[(1R,2S)-1-[4-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-hydroxypentoxy]phenyl]-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]phenoxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-hydroxypentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 134582845) is 3-[6-[4-[5-[4-[(1R,2S)-6-[3-[(1R,2S)-1-[4-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-hydroxypentoxy]phenyl]-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]phenoxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-hydroxypentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[5-[4-[(1R,2S)-6-[3-[(1R,2S)-1-[4-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-hydroxypentoxy]phenyl]-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]phenoxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-hydroxypentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[5-[4-[(1R,2S)-6-[3-[(1R,2S)-1-[4-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-hydroxypentoxy]phenyl]-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]phenoxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-hydroxypentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(N4CCN(CCC(O)CCOc5ccc([C@@H]6c7ccc(OCc8ccccc8)cc7CC[C@@H]6c6cccc(Oc7ccc8c(c7)CC[C@H](c7ccccc7)[C@@H]8c7ccc(OCCC(O)CCN8CCN(c9ccc%10c(c9)CN(C9CCC(=O)NC9=O)C%10=O)CC8)cc7)c6)cc5)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[4-[5-[4-[(1R,2S)-6-[3-[(1R,2S)-1-[4-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-hydroxypentoxy]phenyl]-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]phenoxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-hydroxypentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is TVDGVNJVEKYNAI-YNXQPDTQSA-N. The full InChI is InChI=1S/C95H100N8O12/c104-73(38-42-98-44-48-100(49-45-98)71-20-30-84-69(54-71)59-102(94(84)110)86-34-36-88(106)96-92(86)108)40-52-112-75-22-14-64(15-23-75)90-80(63-10-5-2-6-11-63)28-18-68-58-79(27-33-83(68)90)115-78-13-7-12-66(57-78)81-29-19-67-56-77(114-61-62-8-3-1-4-9-62)26-32-82(67)91(81)65-16-24-76(25-17-65)113-53-41-74(105)39-43-99-46-50-101(51-47-99)72-21-31-85-70(55-72)60-103(95(85)111)87-35-37-89(107)97-93(87)109/h1-17,20-27,30-33,54-58,73-74,80-81,86-87,90-91,104-105H,18-19,28-29,34-53,59-61H2,(H,96,106,108)(H,97,107,109)/t73?,74?,80-,81-,86?,87?,90+,91+/m1/s1.

What are the key properties of 3-[6-[4-[5-[4-[(1R,2S)-6-[3-[(1R,2S)-1-[4-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-hydroxypentoxy]phenyl]-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]phenoxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-hydroxypentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-[5-[4-[(1R,2S)-6-[3-[(1R,2S)-1-[4-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-hydroxypentoxy]phenyl]-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]phenoxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-hydroxypentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 1545.89 g/mol, XLogP of 12.99, 27 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[5-[4-[(1R,2S)-6-[3-[(1R,2S)-1-[4-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-hydroxypentoxy]phenyl]-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]phenoxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-hydroxypentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 134582845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).