2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-6-fluoroisoindole-1,3-dione

C53H58F3N9O6 — CID 171786565

About 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-6-fluoroisoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-6-fluoroisoindole-1,3-dione (PubChem CID 171786565) has the molecular formula C53H58F3N9O6 and a molecular weight of 974.10 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-6-fluoroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-6-fluoroisoindole-1,3-dione
• PubChem CID: 171786565
• Molecular Formula: C53H58F3N9O6
• Molecular Weight: 974.10 g/mol
• Exact Mass: 973.45
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-6-fluoroisoindole-1,3-dione
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@H](C)C5)nc(OCC5(CN6CCC(CN7CCN(c8cc9c(cc8F)C(=O)N(C8CCC(=O)NC8=O)C9=O)CC7)CC6)CC5)nc4c3F)c12
• InChI: InChI=1S/C53H58F3N9O6/c1-3-34-39(54)7-6-32-21-33(66)22-37(44(32)34)46-45(56)47-38(25-57-46)48(64-14-4-5-30(2)26-64)60-52(59-47)71-29-53(12-13-53)28-62-15-10-31(11-16-62)27-61-17-19-63(20-18-61)42-24-36-35(23-40(42)55)50(69)65(51(36)70)41-8-9-43(67)58-49(41)68/h6-7,21-25,30-31,41,66H,3-5,8-20,26-29H2,1-2H3,(H,58,67,68)/t30-,41?/m0/s1
• InChIKey: GJAOQJHXXZNKMM-NABFJGANSA-N
• XLogP: 6.86
• TPSA: 164.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.10
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-6-fluoroisoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-6-fluoroisoindole-1,3-dione (CID 171786565) is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-6-fluoroisoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-6-fluoroisoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-6-fluoroisoindole-1,3-dione is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@H](C)C5)nc(OCC5(CN6CCC(CN7CCN(c8cc9c(cc8F)C(=O)N(C8CCC(=O)NC8=O)C9=O)CC7)CC6)CC5)nc4c3F)c12.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-6-fluoroisoindole-1,3-dione?

The InChIKey is GJAOQJHXXZNKMM-NABFJGANSA-N. The full InChI is InChI=1S/C53H58F3N9O6/c1-3-34-39(54)7-6-32-21-33(66)22-37(44(32)34)46-45(56)47-38(25-57-46)48(64-14-4-5-30(2)26-64)60-52(59-47)71-29-53(12-13-53)28-62-15-10-31(11-16-62)27-61-17-19-63(20-18-61)42-24-36-35(23-40(42)55)50(69)65(51(36)70)41-8-9-43(67)58-49(41)68/h6-7,21-25,30-31,41,66H,3-5,8-20,26-29H2,1-2H3,(H,58,67,68)/t30-,41?/m0/s1.

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-6-fluoroisoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-6-fluoroisoindole-1,3-dione has a molecular weight of 974.10 g/mol, XLogP of 6.86, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-6-fluoroisoindole-1,3-dione is sourced from PubChem (CID 171786565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).