3,3,4,4,5-pentadeuterio-5-[4,5,6-trideuterio-7-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C25H28N4O4 — CID 140818038

About 3,3,4,4,5-pentadeuterio-5-[4,5,6-trideuterio-7-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3,3,4,4,5-pentadeuterio-5-[4,5,6-trideuterio-7-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 140818038) has the molecular formula C25H28N4O4 and a molecular weight of 456.57 g/mol. Its IUPAC name is 3,3,4,4,5-pentadeuterio-5-[4,5,6-trideuterio-7-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3,3,4,4,5-pentadeuterio-5-[4,5,6-trideuterio-7-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 140818038
• Molecular Formula: C25H28N4O4
• Molecular Weight: 456.57 g/mol
• Exact Mass: 456.26
• IUPAC Name: 3,3,4,4,5-pentadeuterio-5-[4,5,6-trideuterio-7-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: [2H]c1c([2H])c(NCc2ccc(CN3CCOCC3)cc2)c2c(c1[2H])C(=O)N(C1([2H])C(=O)NC(=O)C([2H])([2H])C1([2H])[2H])C2
• InChI: InChI=1S/C25H28N4O4/c30-23-9-8-22(24(31)27-23)29-16-20-19(25(29)32)2-1-3-21(20)26-14-17-4-6-18(7-5-17)15-28-10-12-33-13-11-28/h1-7,22,26H,8-16H2,(H,27,30,31)/i1D,2D,3D,8D2,9D2,22D
• InChIKey: SGQYVCBNYMIUQV-QQBZQTAASA-N
• XLogP: 1.89
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.57
LogP ≤ 5	1.89
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 3,3,4,4,5-pentadeuterio-5-[4,5,6-trideuterio-7-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3,3,4,4,5-pentadeuterio-5-[4,5,6-trideuterio-7-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 140818038) is 3,3,4,4,5-pentadeuterio-5-[4,5,6-trideuterio-7-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3,3,4,4,5-pentadeuterio-5-[4,5,6-trideuterio-7-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3,3,4,4,5-pentadeuterio-5-[4,5,6-trideuterio-7-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is [2H]c1c([2H])c(NCc2ccc(CN3CCOCC3)cc2)c2c(c1[2H])C(=O)N(C1([2H])C(=O)NC(=O)C([2H])([2H])C1([2H])[2H])C2.

What is the InChIKey of 3,3,4,4,5-pentadeuterio-5-[4,5,6-trideuterio-7-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is SGQYVCBNYMIUQV-QQBZQTAASA-N. The full InChI is InChI=1S/C25H28N4O4/c30-23-9-8-22(24(31)27-23)29-16-20-19(25(29)32)2-1-3-21(20)26-14-17-4-6-18(7-5-17)15-28-10-12-33-13-11-28/h1-7,22,26H,8-16H2,(H,27,30,31)/i1D,2D,3D,8D2,9D2,22D.

What are the key properties of 3,3,4,4,5-pentadeuterio-5-[4,5,6-trideuterio-7-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3,3,4,4,5-pentadeuterio-5-[4,5,6-trideuterio-7-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 456.57 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,4,4,5-pentadeuterio-5-[4,5,6-trideuterio-7-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 140818038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).