3-[5-[4-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)phenyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C30H31N5O4 — CID 164844208

About 3-[5-[4-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)phenyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[4-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)phenyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 164844208) has the molecular formula C30H31N5O4 and a molecular weight of 525.61 g/mol. Its IUPAC name is 3-[5-[4-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)phenyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[4-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)phenyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 164844208
• Molecular Formula: C30H31N5O4
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.24
• IUPAC Name: 3-[5-[4-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)phenyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cc1cc(-c2ccc(N3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)cc2)cn(C)c1=O
• InChI: InChI=1S/C30H31N5O4/c1-19-15-22(17-32(2)29(19)38)20-3-6-23(7-4-20)33-11-13-34(14-12-33)24-8-5-21-18-35(30(39)25(21)16-24)26-9-10-27(36)31-28(26)37/h3-8,15-17,26H,9-14,18H2,1-2H3,(H,31,36,37)
• InChIKey: WVNFIRQTWBTWSC-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 94.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)phenyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[4-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)phenyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 164844208) is 3-[5-[4-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)phenyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[4-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)phenyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[4-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)phenyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1cc(-c2ccc(N3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)cc2)cn(C)c1=O.

What is the InChIKey of 3-[5-[4-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)phenyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is WVNFIRQTWBTWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O4/c1-19-15-22(17-32(2)29(19)38)20-3-6-23(7-4-20)33-11-13-34(14-12-33)24-8-5-21-18-35(30(39)25(21)16-24)26-9-10-27(36)31-28(26)37/h3-8,15-17,26H,9-14,18H2,1-2H3,(H,31,36,37).

What are the key properties of 3-[5-[4-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)phenyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[5-[4-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)phenyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 525.61 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)phenyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 164844208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).