3-[7-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C29H33Cl2N5O3 — CID 177163399

About 3-[7-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 177163399) has the molecular formula C29H33Cl2N5O3 and a molecular weight of 570.52 g/mol. Its IUPAC name is 3-[7-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 177163399
• Molecular Formula: C29H33Cl2N5O3
• Molecular Weight: 570.52 g/mol
• Exact Mass: 569.20
• IUPAC Name: 3-[7-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(CN4CCC(N5CCN(c6cccc(Cl)c6Cl)CC5)CC4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C29H33Cl2N5O3/c30-23-5-2-6-24(27(23)31)35-15-13-34(14-16-35)20-9-11-33(12-10-20)17-19-3-1-4-21-22(19)18-36(29(21)39)25-7-8-26(37)32-28(25)38/h1-6,20,25H,7-18H2,(H,32,37,38)
• InChIKey: CXKSBEZTCPSEKC-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 76.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.52
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 177163399) is 3-[7-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(CN4CCC(N5CCN(c6cccc(Cl)c6Cl)CC5)CC4)cccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[7-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is CXKSBEZTCPSEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2N5O3/c30-23-5-2-6-24(27(23)31)35-15-13-34(14-16-35)20-9-11-33(12-10-20)17-19-3-1-4-21-22(19)18-36(29(21)39)25-7-8-26(37)32-28(25)38/h1-6,20,25H,7-18H2,(H,32,37,38).

What are the key properties of 3-[7-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 570.52 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 177163399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).