3-deuterio-3-[7-[[4-[(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C25H28N4O4 — CID 140818026

About 3-deuterio-3-[7-[[4-[(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-deuterio-3-[7-[[4-[(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 140818026) has the molecular formula C25H28N4O4 and a molecular weight of 457.58 g/mol. Its IUPAC name is 3-deuterio-3-[7-[[4-[(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-deuterio-3-[7-[[4-[(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 140818026
• Molecular Formula: C25H28N4O4
• Molecular Weight: 457.58 g/mol
• Exact Mass: 457.27
• IUPAC Name: 3-deuterio-3-[7-[[4-[(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: [2H]C1(N2Cc3c(NCc4ccc(CN5C([2H])([2H])C([2H])([2H])OC([2H])([2H])C5([2H])[2H])cc4)cccc3C2=O)CCC(=O)NC1=O
• 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)/i10D2,11D2,12D2,13D2,22D
• InChIKey: SGQYVCBNYMIUQV-VRRKNHESSA-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	457.58
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-deuterio-3-[7-[[4-[(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-deuterio-3-[7-[[4-[(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 140818026) is 3-deuterio-3-[7-[[4-[(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-deuterio-3-[7-[[4-[(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is [2H]C1(N2Cc3c(NCc4ccc(CN5C([2H])([2H])C([2H])([2H])OC([2H])([2H])C5([2H])[2H])cc4)cccc3C2=O)CCC(=O)NC1=O.

What is the InChIKey of 3-deuterio-3-[7-[[4-[(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is SGQYVCBNYMIUQV-VRRKNHESSA-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)/i10D2,11D2,12D2,13D2,22D.

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

3-deuterio-3-[7-[[4-[(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 457.58 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-deuterio-3-[7-[[4-[(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 140818026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).