4-[2-[5-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]pentoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C48H56N8O8 — CID 135172397

About 4-[2-[5-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]pentoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[2-[5-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]pentoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 135172397) has the molecular formula C48H56N8O8 and a molecular weight of 873.02 g/mol. Its IUPAC name is 4-[2-[5-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]pentoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[2-[5-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]pentoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 135172397
• Molecular Formula: C48H56N8O8
• Molecular Weight: 873.02 g/mol
• Exact Mass: 872.42
• IUPAC Name: 4-[2-[5-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]pentoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3cccc(NCCOCCCCCN4CCN(CCOc5ccc6cc5COC/C=C/COCc5cccc(c5)-c5ccnc(n5)N6)CC4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C48H56N8O8/c57-43-15-13-41(45(58)53-43)56-46(59)38-10-7-11-40(44(38)47(56)60)49-18-28-61-25-3-1-2-19-54-20-22-55(23-21-54)24-29-64-42-14-12-37-31-36(42)33-63-27-5-4-26-62-32-34-8-6-9-35(30-34)39-16-17-50-48(51-37)52-39/h4-12,14,16-17,30-31,41,49H,1-3,13,15,18-29,32-33H2,(H,50,51,52)(H,53,57,58)/b5-4+
• InChIKey: JHXPQGQPWJMLDU-SNAWJCMRSA-N
• XLogP: 5.19
• TPSA: 176.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.02
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]pentoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[2-[5-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]pentoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 135172397) is 4-[2-[5-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]pentoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[2-[5-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]pentoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[2-[5-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]pentoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(NCCOCCCCCN4CCN(CCOc5ccc6cc5COC/C=C/COCc5cccc(c5)-c5ccnc(n5)N6)CC4)c3C2=O)C(=O)N1.

What is the InChIKey of 4-[2-[5-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]pentoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is JHXPQGQPWJMLDU-SNAWJCMRSA-N. The full InChI is InChI=1S/C48H56N8O8/c57-43-15-13-41(45(58)53-43)56-46(59)38-10-7-11-40(44(38)47(56)60)49-18-28-61-25-3-1-2-19-54-20-22-55(23-21-54)24-29-64-42-14-12-37-31-36(42)33-63-27-5-4-26-62-32-34-8-6-9-35(30-34)39-16-17-50-48(51-37)52-39/h4-12,14,16-17,30-31,41,49H,1-3,13,15,18-29,32-33H2,(H,50,51,52)(H,53,57,58)/b5-4+.

What are the key properties of 4-[2-[5-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]pentoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[2-[5-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]pentoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 873.02 g/mol, XLogP of 5.19, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[5-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]pentoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 135172397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).