2-(5,6-diacetyl-1,3-dihydroisoindol-2-yl)-1-[4-[3-[5-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-pyridinyl]propyl]-4-propylpiperidin-1-yl]ethanone;3-methylpiperidine-2,6-dione

C52H61FN4O6 — CID 170728757

About 2-(5,6-diacetyl-1,3-dihydroisoindol-2-yl)-1-[4-[3-[5-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-pyridinyl]propyl]-4-propylpiperidin-1-yl]ethanone;3-methylpiperidine-2,6-dione

2-(5,6-diacetyl-1,3-dihydroisoindol-2-yl)-1-[4-[3-[5-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-pyridinyl]propyl]-4-propylpiperidin-1-yl]ethanone;3-methylpiperidine-2,6-dione (PubChem CID 170728757) has the molecular formula C52H61FN4O6 and a molecular weight of 857.08 g/mol. Its IUPAC name is 2-(5,6-diacetyl-1,3-dihydroisoindol-2-yl)-1-[4-[3-[5-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-pyridinyl]propyl]-4-propylpiperidin-1-yl]ethanone;3-methylpiperidine-2,6-dione.

Molecular Properties

• Compound Name: 2-(5,6-diacetyl-1,3-dihydroisoindol-2-yl)-1-[4-[3-[5-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-pyridinyl]propyl]-4-propylpiperidin-1-yl]ethanone;3-methylpiperidine-2,6-dione
• PubChem CID: 170728757
• Molecular Formula: C52H61FN4O6
• Molecular Weight: 857.08 g/mol
• Exact Mass: 856.46
• IUPAC Name: 2-(5,6-diacetyl-1,3-dihydroisoindol-2-yl)-1-[4-[3-[5-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-pyridinyl]propyl]-4-propylpiperidin-1-yl]ethanone;3-methylpiperidine-2,6-dione
• SMILES: CC1CCC(=O)NC1=O.CCCC1(CCCc2ccc(C3c4ccc(O)cc4CCC3c3ccc(F)cc3)cn2)CCN(C(=O)CN2Cc3cc(C(C)=O)c(C(C)=O)cc3C2)CC1
• InChI: InChI=1S/C46H52FN3O4.C6H9NO2/c1-4-17-46(19-21-50(22-20-46)44(54)29-49-27-35-24-42(30(2)51)43(31(3)52)25-36(35)28-49)18-5-6-38-13-9-34(26-48-38)45-40(32-7-11-37(47)12-8-32)15-10-33-23-39(53)14-16-41(33)45;1-4-2-3-5(8)7-6(4)9/h7-9,11-14,16,23-26,40,45,53H,4-6,10,15,17-22,27-29H2,1-3H3;4H,2-3H2,1H3,(H,7,8,9)
• InChIKey: WPDSWIUJWPPYDF-UHFFFAOYSA-N
• XLogP: 9.00
• TPSA: 136.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.08
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-diacetyl-1,3-dihydroisoindol-2-yl)-1-[4-[3-[5-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-pyridinyl]propyl]-4-propylpiperidin-1-yl]ethanone;3-methylpiperidine-2,6-dione?

The IUPAC name of 2-(5,6-diacetyl-1,3-dihydroisoindol-2-yl)-1-[4-[3-[5-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-pyridinyl]propyl]-4-propylpiperidin-1-yl]ethanone;3-methylpiperidine-2,6-dione (CID 170728757) is 2-(5,6-diacetyl-1,3-dihydroisoindol-2-yl)-1-[4-[3-[5-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-pyridinyl]propyl]-4-propylpiperidin-1-yl]ethanone;3-methylpiperidine-2,6-dione.

What is the SMILES notation for 2-(5,6-diacetyl-1,3-dihydroisoindol-2-yl)-1-[4-[3-[5-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-pyridinyl]propyl]-4-propylpiperidin-1-yl]ethanone;3-methylpiperidine-2,6-dione?

The canonical SMILES for 2-(5,6-diacetyl-1,3-dihydroisoindol-2-yl)-1-[4-[3-[5-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-pyridinyl]propyl]-4-propylpiperidin-1-yl]ethanone;3-methylpiperidine-2,6-dione is CC1CCC(=O)NC1=O.CCCC1(CCCc2ccc(C3c4ccc(O)cc4CCC3c3ccc(F)cc3)cn2)CCN(C(=O)CN2Cc3cc(C(C)=O)c(C(C)=O)cc3C2)CC1.

What is the InChIKey of 2-(5,6-diacetyl-1,3-dihydroisoindol-2-yl)-1-[4-[3-[5-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-pyridinyl]propyl]-4-propylpiperidin-1-yl]ethanone;3-methylpiperidine-2,6-dione?

The InChIKey is WPDSWIUJWPPYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52FN3O4.C6H9NO2/c1-4-17-46(19-21-50(22-20-46)44(54)29-49-27-35-24-42(30(2)51)43(31(3)52)25-36(35)28-49)18-5-6-38-13-9-34(26-48-38)45-40(32-7-11-37(47)12-8-32)15-10-33-23-39(53)14-16-41(33)45;1-4-2-3-5(8)7-6(4)9/h7-9,11-14,16,23-26,40,45,53H,4-6,10,15,17-22,27-29H2,1-3H3;4H,2-3H2,1H3,(H,7,8,9).

What are the key properties of 2-(5,6-diacetyl-1,3-dihydroisoindol-2-yl)-1-[4-[3-[5-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-pyridinyl]propyl]-4-propylpiperidin-1-yl]ethanone;3-methylpiperidine-2,6-dione?

2-(5,6-diacetyl-1,3-dihydroisoindol-2-yl)-1-[4-[3-[5-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-pyridinyl]propyl]-4-propylpiperidin-1-yl]ethanone;3-methylpiperidine-2,6-dione has a molecular weight of 857.08 g/mol, XLogP of 9.00, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5,6-diacetyl-1,3-dihydroisoindol-2-yl)-1-[4-[3-[5-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-pyridinyl]propyl]-4-propylpiperidin-1-yl]ethanone;3-methylpiperidine-2,6-dione is sourced from PubChem (CID 170728757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).