3-[6-[6-[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C35H36BrN7O5 — CID 166994176

About 3-[6-[6-[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[6-[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166994176) has the molecular formula C35H36BrN7O5 and a molecular weight of 714.62 g/mol. Its IUPAC name is 3-[6-[6-[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[6-[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 166994176
• Molecular Formula: C35H36BrN7O5
• Molecular Weight: 714.62 g/mol
• Exact Mass: 713.20
• IUPAC Name: 3-[6-[6-[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(OCCCCCC(=O)N4CCC(n5cc(-c6cnc7cccc(Br)c7n6)cn5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C35H36BrN7O5/c36-27-5-4-6-28-33(27)39-29(19-37-28)23-18-38-43(21-23)24-12-14-41(15-13-24)32(45)7-2-1-3-16-48-25-8-9-26-22(17-25)20-42(35(26)47)30-10-11-31(44)40-34(30)46/h4-6,8-9,17-19,21,24,30H,1-3,7,10-16,20H2,(H,40,44,46)
• InChIKey: VJJSCBOCABFLSL-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 139.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	714.62
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[6-[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[6-[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166994176) is 3-[6-[6-[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[6-[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[6-[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(OCCCCCC(=O)N4CCC(n5cc(-c6cnc7cccc(Br)c7n6)cn5)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[6-[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is VJJSCBOCABFLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36BrN7O5/c36-27-5-4-6-28-33(27)39-29(19-37-28)23-18-38-43(21-23)24-12-14-41(15-13-24)32(45)7-2-1-3-16-48-25-8-9-26-22(17-25)20-42(35(26)47)30-10-11-31(44)40-34(30)46/h4-6,8-9,17-19,21,24,30H,1-3,7,10-16,20H2,(H,40,44,46).

What are the key properties of 3-[6-[6-[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[6-[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 714.62 g/mol, XLogP of 4.82, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[6-[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166994176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).