3-[6-[3-[4-(4-bromophenyl)piperazin-1-yl]azetidin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C27H30BrN5O4 — CID 162741747

About 3-[6-[3-[4-(4-bromophenyl)piperazin-1-yl]azetidin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[3-[4-(4-bromophenyl)piperazin-1-yl]azetidin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 162741747) has the molecular formula C27H30BrN5O4 and a molecular weight of 568.47 g/mol. Its IUPAC name is 3-[6-[3-[4-(4-bromophenyl)piperazin-1-yl]azetidin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[3-[4-(4-bromophenyl)piperazin-1-yl]azetidin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 162741747
• Molecular Formula: C27H30BrN5O4
• Molecular Weight: 568.47 g/mol
• Exact Mass: 567.15
• IUPAC Name: 3-[6-[3-[4-(4-bromophenyl)piperazin-1-yl]azetidin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: COc1cc(N2CC(N3CCN(c4ccc(Br)cc4)CC3)C2)cc2c1C(=O)N(C1CCC(=O)NC1=O)C2
• InChI: InChI=1S/C27H30BrN5O4/c1-37-23-13-20(12-17-14-33(27(36)25(17)23)22-6-7-24(34)29-26(22)35)32-15-21(16-32)31-10-8-30(9-11-31)19-4-2-18(28)3-5-19/h2-5,12-13,21-22H,6-11,14-16H2,1H3,(H,29,34,35)
• InChIKey: KGTSMKFIEFKXPG-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 85.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.47
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-[4-(4-bromophenyl)piperazin-1-yl]azetidin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[3-[4-(4-bromophenyl)piperazin-1-yl]azetidin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 162741747) is 3-[6-[3-[4-(4-bromophenyl)piperazin-1-yl]azetidin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[3-[4-(4-bromophenyl)piperazin-1-yl]azetidin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[3-[4-(4-bromophenyl)piperazin-1-yl]azetidin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1cc(N2CC(N3CCN(c4ccc(Br)cc4)CC3)C2)cc2c1C(=O)N(C1CCC(=O)NC1=O)C2.

What is the InChIKey of 3-[6-[3-[4-(4-bromophenyl)piperazin-1-yl]azetidin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is KGTSMKFIEFKXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrN5O4/c1-37-23-13-20(12-17-14-33(27(36)25(17)23)22-6-7-24(34)29-26(22)35)32-15-21(16-32)31-10-8-30(9-11-31)19-4-2-18(28)3-5-19/h2-5,12-13,21-22H,6-11,14-16H2,1H3,(H,29,34,35).

What are the key properties of 3-[6-[3-[4-(4-bromophenyl)piperazin-1-yl]azetidin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[3-[4-(4-bromophenyl)piperazin-1-yl]azetidin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 568.47 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[3-[4-(4-bromophenyl)piperazin-1-yl]azetidin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 162741747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).