(3S)-3-[6-[1-methyl-5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C29H32N6O3 — CID 171577514

About (3S)-3-[6-[1-methyl-5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3S)-3-[6-[1-methyl-5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171577514) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is (3S)-3-[6-[1-methyl-5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[6-[1-methyl-5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 171577514
• Molecular Formula: C29H32N6O3
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.25
• IUPAC Name: (3S)-3-[6-[1-methyl-5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CN1CCN(Cc2cccc(-c3c(-c4ccc5c(c4)CN([C@H]4CCC(=O)NC4=O)C5=O)ncn3C)c2)CC1
• InChI: InChI=1S/C29H32N6O3/c1-32-10-12-34(13-11-32)16-19-4-3-5-21(14-19)27-26(30-18-33(27)2)20-6-7-23-22(15-20)17-35(29(23)38)24-8-9-25(36)31-28(24)37/h3-7,14-15,18,24H,8-13,16-17H2,1-2H3,(H,31,36,37)/t24-/m0/s1
• InChIKey: UIALEPXMFZZALF-DEOSSOPVSA-N
• XLogP: 2.26
• TPSA: 90.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	2.26
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 (3S)-3-[6-[1-methyl-5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[6-[1-methyl-5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171577514) is (3S)-3-[6-[1-methyl-5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for (3S)-3-[6-[1-methyl-5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-[6-[1-methyl-5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CN1CCN(Cc2cccc(-c3c(-c4ccc5c(c4)CN([C@H]4CCC(=O)NC4=O)C5=O)ncn3C)c2)CC1.

What is the InChIKey of (3S)-3-[6-[1-methyl-5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is UIALEPXMFZZALF-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H32N6O3/c1-32-10-12-34(13-11-32)16-19-4-3-5-21(14-19)27-26(30-18-33(27)2)20-6-7-23-22(15-20)17-35(29(23)38)24-8-9-25(36)31-28(24)37/h3-7,14-15,18,24H,8-13,16-17H2,1-2H3,(H,31,36,37)/t24-/m0/s1.

What are the key properties of (3S)-3-[6-[1-methyl-5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

(3S)-3-[6-[1-methyl-5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 512.61 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[6-[1-methyl-5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171577514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).