3-[4-[[4-[(4-tert-butylpiperazin-1-yl)methyl]-3-methylphenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C30H39N5O3 — CID 170004070

About 3-[4-[[4-[(4-tert-butylpiperazin-1-yl)methyl]-3-methylphenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[4-[[4-[(4-tert-butylpiperazin-1-yl)methyl]-3-methylphenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170004070) has the molecular formula C30H39N5O3 and a molecular weight of 517.67 g/mol. Its IUPAC name is 3-[4-[[4-[(4-tert-butylpiperazin-1-yl)methyl]-3-methylphenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[[4-[(4-tert-butylpiperazin-1-yl)methyl]-3-methylphenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170004070
• Molecular Formula: C30H39N5O3
• Molecular Weight: 517.67 g/mol
• Exact Mass: 517.31
• IUPAC Name: 3-[4-[[4-[(4-tert-butylpiperazin-1-yl)methyl]-3-methylphenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cc1cc(CNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3)ccc1CN1CCN(C(C)(C)C)CC1
• InChI: InChI=1S/C30H39N5O3/c1-20-16-21(8-9-22(20)18-33-12-14-34(15-13-33)30(2,3)4)17-31-24-7-5-6-23-19-35(29(38)27(23)24)25-10-11-26(36)32-28(25)37/h5-9,16,25,31H,10-15,17-19H2,1-4H3,(H,32,36,37)
• InChIKey: UXMKADGFSBTIRA-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 84.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.67
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[(4-tert-butylpiperazin-1-yl)methyl]-3-methylphenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[[4-[(4-tert-butylpiperazin-1-yl)methyl]-3-methylphenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170004070) is 3-[4-[[4-[(4-tert-butylpiperazin-1-yl)methyl]-3-methylphenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[[4-[(4-tert-butylpiperazin-1-yl)methyl]-3-methylphenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[[4-[(4-tert-butylpiperazin-1-yl)methyl]-3-methylphenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1cc(CNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3)ccc1CN1CCN(C(C)(C)C)CC1.

What is the InChIKey of 3-[4-[[4-[(4-tert-butylpiperazin-1-yl)methyl]-3-methylphenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is UXMKADGFSBTIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O3/c1-20-16-21(8-9-22(20)18-33-12-14-34(15-13-33)30(2,3)4)17-31-24-7-5-6-23-19-35(29(38)27(23)24)25-10-11-26(36)32-28(25)37/h5-9,16,25,31H,10-15,17-19H2,1-4H3,(H,32,36,37).

What are the key properties of 3-[4-[[4-[(4-tert-butylpiperazin-1-yl)methyl]-3-methylphenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[4-[[4-[(4-tert-butylpiperazin-1-yl)methyl]-3-methylphenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 517.67 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[4-[(4-tert-butylpiperazin-1-yl)methyl]-3-methylphenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170004070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).