3-[4-[[4-(5-fluoronaphthalen-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

C29H28FN3O2S — CID 176674469

About 3-[4-[[4-(5-fluoronaphthalen-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

3-[4-[[4-(5-fluoronaphthalen-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (PubChem CID 176674469) has the molecular formula C29H28FN3O2S and a molecular weight of 501.63 g/mol. Its IUPAC name is 3-[4-[[4-(5-fluoronaphthalen-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[[4-(5-fluoronaphthalen-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 176674469
• Molecular Formula: C29H28FN3O2S
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.19
• IUPAC Name: 3-[4-[[4-(5-fluoronaphthalen-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(CN4CC=C(c5cccc6c(F)cccc56)CC4)cccc3C2S)C(=O)N1
• InChI: InChI=1S/C29H28FN3O2S/c30-25-9-3-6-21-20(5-2-7-22(21)25)18-12-14-32(15-13-18)16-19-4-1-8-23-24(19)17-33(29(23)36)26-10-11-27(34)31-28(26)35/h1-9,12,26,29,36H,10-11,13-17H2,(H,31,34,35)
• InChIKey: YTXPARKDMYHQGR-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 52.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(5-fluoronaphthalen-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[[4-(5-fluoronaphthalen-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (CID 176674469) is 3-[4-[[4-(5-fluoronaphthalen-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[[4-(5-fluoronaphthalen-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[[4-(5-fluoronaphthalen-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(CN4CC=C(c5cccc6c(F)cccc56)CC4)cccc3C2S)C(=O)N1.

What is the InChIKey of 3-[4-[[4-(5-fluoronaphthalen-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The InChIKey is YTXPARKDMYHQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O2S/c30-25-9-3-6-21-20(5-2-7-22(21)25)18-12-14-32(15-13-18)16-19-4-1-8-23-24(19)17-33(29(23)36)26-10-11-27(34)31-28(26)35/h1-9,12,26,29,36H,10-11,13-17H2,(H,31,34,35).

What are the key properties of 3-[4-[[4-(5-fluoronaphthalen-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

3-[4-[[4-(5-fluoronaphthalen-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 501.63 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[4-(5-fluoronaphthalen-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 176674469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).