2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[[1-[3-[2-[2-(6-oxa-9,13,14,17,19,24,25-heptazapentacyclo[16.5.2.22,5.113,16.021,24]octacosa-1(23),2(28),3,5(27),14,16(26),18(25),19,21-nonaen-9-yl)ethoxy]ethoxy]propanoyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione

C50H59FN12O8 — CID 177126580

About 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[[1-[3-[2-[2-(6-oxa-9,13,14,17,19,24,25-heptazapentacyclo[16.5.2.22,5.113,16.021,24]octacosa-1(23),2(28),3,5(27),14,16(26),18(25),19,21-nonaen-9-yl)ethoxy]ethoxy]propanoyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[[1-[3-[2-[2-(6-oxa-9,13,14,17,19,24,25-heptazapentacyclo[16.5.2.22,5.113,16.021,24]octacosa-1(23),2(28),3,5(27),14,16(26),18(25),19,21-nonaen-9-yl)ethoxy]ethoxy]propanoyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione (PubChem CID 177126580) has the molecular formula C50H59FN12O8 and a molecular weight of 975.10 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[[1-[3-[2-[2-(6-oxa-9,13,14,17,19,24,25-heptazapentacyclo[16.5.2.22,5.113,16.021,24]octacosa-1(23),2(28),3,5(27),14,16(26),18(25),19,21-nonaen-9-yl)ethoxy]ethoxy]propanoyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[[1-[3-[2-[2-(6-oxa-9,13,14,17,19,24,25-heptazapentacyclo[16.5.2.22,5.113,16.021,24]octacosa-1(23),2(28),3,5(27),14,16(26),18(25),19,21-nonaen-9-yl)ethoxy]ethoxy]propanoyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione
• PubChem CID: 177126580
• Molecular Formula: C50H59FN12O8
• Molecular Weight: 975.10 g/mol
• Exact Mass: 974.46
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[[1-[3-[2-[2-(6-oxa-9,13,14,17,19,24,25-heptazapentacyclo[16.5.2.22,5.113,16.021,24]octacosa-1(23),2(28),3,5(27),14,16(26),18(25),19,21-nonaen-9-yl)ethoxy]ethoxy]propanoyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3cc(F)c(N4CCN(CC5CCN(C(=O)CCOCCOCCN6CCCn7cc(cn7)Nc7ncc8ccc(n8n7)-c7ccc(cc7)OCC6)CC5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C50H59FN12O8/c51-41-28-39-40(49(68)62(48(39)67)43-8-9-45(64)55-47(43)66)29-44(41)59-19-17-58(18-20-59)32-34-10-15-60(16-11-34)46(65)12-23-69-26-27-70-24-21-57-13-1-14-61-33-36(30-53-61)54-50-52-31-37-4-7-42(63(37)56-50)35-2-5-38(6-3-35)71-25-22-57/h2-7,28-31,33-34,43H,1,8-27,32H2,(H,54,56)(H,55,64,66)
• InChIKey: JOEOGOKMJUQUFI-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 201.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.10
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[[1-[3-[2-[2-(6-oxa-9,13,14,17,19,24,25-heptazapentacyclo[16.5.2.22,5.113,16.021,24]octacosa-1(23),2(28),3,5(27),14,16(26),18(25),19,21-nonaen-9-yl)ethoxy]ethoxy]propanoyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[[1-[3-[2-[2-(6-oxa-9,13,14,17,19,24,25-heptazapentacyclo[16.5.2.22,5.113,16.021,24]octacosa-1(23),2(28),3,5(27),14,16(26),18(25),19,21-nonaen-9-yl)ethoxy]ethoxy]propanoyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione (CID 177126580) is 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[[1-[3-[2-[2-(6-oxa-9,13,14,17,19,24,25-heptazapentacyclo[16.5.2.22,5.113,16.021,24]octacosa-1(23),2(28),3,5(27),14,16(26),18(25),19,21-nonaen-9-yl)ethoxy]ethoxy]propanoyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[[1-[3-[2-[2-(6-oxa-9,13,14,17,19,24,25-heptazapentacyclo[16.5.2.22,5.113,16.021,24]octacosa-1(23),2(28),3,5(27),14,16(26),18(25),19,21-nonaen-9-yl)ethoxy]ethoxy]propanoyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[[1-[3-[2-[2-(6-oxa-9,13,14,17,19,24,25-heptazapentacyclo[16.5.2.22,5.113,16.021,24]octacosa-1(23),2(28),3,5(27),14,16(26),18(25),19,21-nonaen-9-yl)ethoxy]ethoxy]propanoyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cc(F)c(N4CCN(CC5CCN(C(=O)CCOCCOCCN6CCCn7cc(cn7)Nc7ncc8ccc(n8n7)-c7ccc(cc7)OCC6)CC5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[[1-[3-[2-[2-(6-oxa-9,13,14,17,19,24,25-heptazapentacyclo[16.5.2.22,5.113,16.021,24]octacosa-1(23),2(28),3,5(27),14,16(26),18(25),19,21-nonaen-9-yl)ethoxy]ethoxy]propanoyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione?

The InChIKey is JOEOGOKMJUQUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H59FN12O8/c51-41-28-39-40(49(68)62(48(39)67)43-8-9-45(64)55-47(43)66)29-44(41)59-19-17-58(18-20-59)32-34-10-15-60(16-11-34)46(65)12-23-69-26-27-70-24-21-57-13-1-14-61-33-36(30-53-61)54-50-52-31-37-4-7-42(63(37)56-50)35-2-5-38(6-3-35)71-25-22-57/h2-7,28-31,33-34,43H,1,8-27,32H2,(H,54,56)(H,55,64,66).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[[1-[3-[2-[2-(6-oxa-9,13,14,17,19,24,25-heptazapentacyclo[16.5.2.22,5.113,16.021,24]octacosa-1(23),2(28),3,5(27),14,16(26),18(25),19,21-nonaen-9-yl)ethoxy]ethoxy]propanoyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[[1-[3-[2-[2-(6-oxa-9,13,14,17,19,24,25-heptazapentacyclo[16.5.2.22,5.113,16.021,24]octacosa-1(23),2(28),3,5(27),14,16(26),18(25),19,21-nonaen-9-yl)ethoxy]ethoxy]propanoyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 975.10 g/mol, XLogP of 3.45, 13 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[[1-[3-[2-[2-(6-oxa-9,13,14,17,19,24,25-heptazapentacyclo[16.5.2.22,5.113,16.021,24]octacosa-1(23),2(28),3,5(27),14,16(26),18(25),19,21-nonaen-9-yl)ethoxy]ethoxy]propanoyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 177126580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).