3-[3-oxo-7-[[4-[(3-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione

C33H31N5O4 — CID 53353997

About 3-[3-oxo-7-[[4-[(3-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-7-[[4-[(3-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 53353997) has the molecular formula C33H31N5O4 and a molecular weight of 561.64 g/mol. Its IUPAC name is 3-[3-oxo-7-[[4-[(3-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-oxo-7-[[4-[(3-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 53353997
• Molecular Formula: C33H31N5O4
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.24
• IUPAC Name: 3-[3-oxo-7-[[4-[(3-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(OCc4ccc(CN5CCn6c(-c7ccccc7)cnc6C5)cc4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C33H31N5O4/c39-31-14-13-27(32(40)35-31)38-19-26-25(33(38)41)7-4-8-29(26)42-21-23-11-9-22(10-12-23)18-36-15-16-37-28(17-34-30(37)20-36)24-5-2-1-3-6-24/h1-12,17,27H,13-16,18-21H2,(H,35,39,40)
• InChIKey: RDKQYRLCKYNYFM-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	3.91
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-[3-oxo-7-[[4-[(3-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-oxo-7-[[4-[(3-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 53353997) is 3-[3-oxo-7-[[4-[(3-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-oxo-7-[[4-[(3-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-oxo-7-[[4-[(3-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(OCc4ccc(CN5CCn6c(-c7ccccc7)cnc6C5)cc4)cccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[3-oxo-7-[[4-[(3-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is RDKQYRLCKYNYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N5O4/c39-31-14-13-27(32(40)35-31)38-19-26-25(33(38)41)7-4-8-29(26)42-21-23-11-9-22(10-12-23)18-36-15-16-37-28(17-34-30(37)20-36)24-5-2-1-3-6-24/h1-12,17,27H,13-16,18-21H2,(H,35,39,40).

What are the key properties of 3-[3-oxo-7-[[4-[(3-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[3-oxo-7-[[4-[(3-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 561.64 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-oxo-7-[[4-[(3-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 53353997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).