2-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-[9-[4-[4-[[8-[[(2R)-2-hydroxy-2-methylcyclopentyl]methyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidine-1-carbonyl]-3-azaspiro[5.5]undecan-3-yl]-7a-methyl-3aH-isoindole-1,3-dione

C49H64FN9O9S — CID 169257957

About 2-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-[9-[4-[4-[[8-[[(2R)-2-hydroxy-2-methylcyclopentyl]methyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidine-1-carbonyl]-3-azaspiro[5.5]undecan-3-yl]-7a-methyl-3aH-isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-[9-[4-[4-[[8-[[(2R)-2-hydroxy-2-methylcyclopentyl]methyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidine-1-carbonyl]-3-azaspiro[5.5]undecan-3-yl]-7a-methyl-3aH-isoindole-1,3-dione (PubChem CID 169257957) has the molecular formula C49H64FN9O9S and a molecular weight of 974.17 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-[9-[4-[4-[[8-[[(2R)-2-hydroxy-2-methylcyclopentyl]methyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidine-1-carbonyl]-3-azaspiro[5.5]undecan-3-yl]-7a-methyl-3aH-isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-[9-[4-[4-[[8-[[(2R)-2-hydroxy-2-methylcyclopentyl]methyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidine-1-carbonyl]-3-azaspiro[5.5]undecan-3-yl]-7a-methyl-3aH-isoindole-1,3-dione
• PubChem CID: 169257957
• Molecular Formula: C49H64FN9O9S
• Molecular Weight: 974.17 g/mol
• Exact Mass: 973.45
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-[9-[4-[4-[[8-[[(2R)-2-hydroxy-2-methylcyclopentyl]methyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidine-1-carbonyl]-3-azaspiro[5.5]undecan-3-yl]-7a-methyl-3aH-isoindole-1,3-dione
• SMILES: CC12C=C(F)C(N3CCC4(CCC(C(=O)N5CCC(S(=O)(=O)N6CCC(Nc7ncc8ccc(=O)n(CC9CCC[C@@]9(C)O)c8n7)CC6)CC5)CC4)CC3)=CC1C(=O)N(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C49H64FN9O9S/c1-47-27-36(50)38(26-35(47)44(64)59(45(47)65)37-6-7-39(60)53-42(37)62)55-24-18-49(19-25-55)16-9-30(10-17-49)43(63)56-20-13-34(14-21-56)69(67,68)57-22-11-33(12-23-57)52-46-51-28-31-5-8-40(61)58(41(31)54-46)29-32-4-3-15-48(32,2)66/h5,8,26-28,30,32-35,37,66H,3-4,6-7,9-25,29H2,1-2H3,(H,51,52,54)(H,53,60,62)/t32?,35?,37?,47?,48-/m1/s1
• InChIKey: QIHZORMBDZOTCX-HEAZWVFGSA-N
• XLogP: 3.36
• TPSA: 224.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	974.17
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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)-6-fluoro-5-[9-[4-[4-[[8-[[(2R)-2-hydroxy-2-methylcyclopentyl]methyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidine-1-carbonyl]-3-azaspiro[5.5]undecan-3-yl]-7a-methyl-3aH-isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-[9-[4-[4-[[8-[[(2R)-2-hydroxy-2-methylcyclopentyl]methyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidine-1-carbonyl]-3-azaspiro[5.5]undecan-3-yl]-7a-methyl-3aH-isoindole-1,3-dione (CID 169257957) is 2-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-[9-[4-[4-[[8-[[(2R)-2-hydroxy-2-methylcyclopentyl]methyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidine-1-carbonyl]-3-azaspiro[5.5]undecan-3-yl]-7a-methyl-3aH-isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-[9-[4-[4-[[8-[[(2R)-2-hydroxy-2-methylcyclopentyl]methyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidine-1-carbonyl]-3-azaspiro[5.5]undecan-3-yl]-7a-methyl-3aH-isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-[9-[4-[4-[[8-[[(2R)-2-hydroxy-2-methylcyclopentyl]methyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidine-1-carbonyl]-3-azaspiro[5.5]undecan-3-yl]-7a-methyl-3aH-isoindole-1,3-dione is CC12C=C(F)C(N3CCC4(CCC(C(=O)N5CCC(S(=O)(=O)N6CCC(Nc7ncc8ccc(=O)n(CC9CCC[C@@]9(C)O)c8n7)CC6)CC5)CC4)CC3)=CC1C(=O)N(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-[9-[4-[4-[[8-[[(2R)-2-hydroxy-2-methylcyclopentyl]methyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidine-1-carbonyl]-3-azaspiro[5.5]undecan-3-yl]-7a-methyl-3aH-isoindole-1,3-dione?

The InChIKey is QIHZORMBDZOTCX-HEAZWVFGSA-N. The full InChI is InChI=1S/C49H64FN9O9S/c1-47-27-36(50)38(26-35(47)44(64)59(45(47)65)37-6-7-39(60)53-42(37)62)55-24-18-49(19-25-55)16-9-30(10-17-49)43(63)56-20-13-34(14-21-56)69(67,68)57-22-11-33(12-23-57)52-46-51-28-31-5-8-40(61)58(41(31)54-46)29-32-4-3-15-48(32,2)66/h5,8,26-28,30,32-35,37,66H,3-4,6-7,9-25,29H2,1-2H3,(H,51,52,54)(H,53,60,62)/t32?,35?,37?,47?,48-/m1/s1.

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-[9-[4-[4-[[8-[[(2R)-2-hydroxy-2-methylcyclopentyl]methyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidine-1-carbonyl]-3-azaspiro[5.5]undecan-3-yl]-7a-methyl-3aH-isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-[9-[4-[4-[[8-[[(2R)-2-hydroxy-2-methylcyclopentyl]methyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidine-1-carbonyl]-3-azaspiro[5.5]undecan-3-yl]-7a-methyl-3aH-isoindole-1,3-dione has a molecular weight of 974.17 g/mol, XLogP of 3.36, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-[9-[4-[4-[[8-[[(2R)-2-hydroxy-2-methylcyclopentyl]methyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidine-1-carbonyl]-3-azaspiro[5.5]undecan-3-yl]-7a-methyl-3aH-isoindole-1,3-dione is sourced from PubChem (CID 169257957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).