3-[4-[[4-[(2-phenyl-3-pyridinyl)methyl]piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

C30H33N5O2S — CID 176674475

About 3-[4-[[4-[(2-phenyl-3-pyridinyl)methyl]piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

3-[4-[[4-[(2-phenyl-3-pyridinyl)methyl]piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (PubChem CID 176674475) has the molecular formula C30H33N5O2S and a molecular weight of 527.69 g/mol. Its IUPAC name is 3-[4-[[4-[(2-phenyl-3-pyridinyl)methyl]piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[[4-[(2-phenyl-3-pyridinyl)methyl]piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 176674475
• Molecular Formula: C30H33N5O2S
• Molecular Weight: 527.69 g/mol
• Exact Mass: 527.24
• IUPAC Name: 3-[4-[[4-[(2-phenyl-3-pyridinyl)methyl]piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(CN4CCN(Cc5cccnc5-c5ccccc5)CC4)cccc3C2S)C(=O)N1
• InChI: InChI=1S/C30H33N5O2S/c36-27-12-11-26(29(37)32-27)35-20-25-22(8-4-10-24(25)30(35)38)18-33-14-16-34(17-15-33)19-23-9-5-13-31-28(23)21-6-2-1-3-7-21/h1-10,13,26,30,38H,11-12,14-20H2,(H,32,36,37)
• InChIKey: GTFZZLGLWISAKI-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 68.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.69
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(2-phenyl-3-pyridinyl)methyl]piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[[4-[(2-phenyl-3-pyridinyl)methyl]piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (CID 176674475) is 3-[4-[[4-[(2-phenyl-3-pyridinyl)methyl]piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[[4-[(2-phenyl-3-pyridinyl)methyl]piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[[4-[(2-phenyl-3-pyridinyl)methyl]piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(CN4CCN(Cc5cccnc5-c5ccccc5)CC4)cccc3C2S)C(=O)N1.

What is the InChIKey of 3-[4-[[4-[(2-phenyl-3-pyridinyl)methyl]piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The InChIKey is GTFZZLGLWISAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O2S/c36-27-12-11-26(29(37)32-27)35-20-25-22(8-4-10-24(25)30(35)38)18-33-14-16-34(17-15-33)19-23-9-5-13-31-28(23)21-6-2-1-3-7-21/h1-10,13,26,30,38H,11-12,14-20H2,(H,32,36,37).

What are the key properties of 3-[4-[[4-[(2-phenyl-3-pyridinyl)methyl]piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

3-[4-[[4-[(2-phenyl-3-pyridinyl)methyl]piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 527.69 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[4-[(2-phenyl-3-pyridinyl)methyl]piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 176674475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).