3-[7-[[dideuterio-[3-(morpholin-4-ylmethyl)phenyl]methyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C25H28N4O4 — CID 140817357

About 3-[7-[[dideuterio-[3-(morpholin-4-ylmethyl)phenyl]methyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[dideuterio-[3-(morpholin-4-ylmethyl)phenyl]methyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 140817357) has the molecular formula C25H28N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is 3-[7-[[dideuterio-[3-(morpholin-4-ylmethyl)phenyl]methyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[[dideuterio-[3-(morpholin-4-ylmethyl)phenyl]methyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 140817357
• Molecular Formula: C25H28N4O4
• Molecular Weight: 450.54 g/mol
• Exact Mass: 450.22
• IUPAC Name: 3-[7-[[dideuterio-[3-(morpholin-4-ylmethyl)phenyl]methyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: [2H]C([2H])(Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)c1cccc(CN2CCOCC2)c1
• InChI: InChI=1S/C25H28N4O4/c30-23-8-7-22(24(31)27-23)29-16-20-19(25(29)32)5-2-6-21(20)26-14-17-3-1-4-18(13-17)15-28-9-11-33-12-10-28/h1-6,13,22,26H,7-12,14-16H2,(H,27,30,31)/i14D2
• InChIKey: LUMRKXTZXPIDTB-FNHLFAINSA-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	450.54
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-[7-[[dideuterio-[3-(morpholin-4-ylmethyl)phenyl]methyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[[dideuterio-[3-(morpholin-4-ylmethyl)phenyl]methyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 140817357) is 3-[7-[[dideuterio-[3-(morpholin-4-ylmethyl)phenyl]methyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[7-[[dideuterio-[3-(morpholin-4-ylmethyl)phenyl]methyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is [2H]C([2H])(Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)c1cccc(CN2CCOCC2)c1.

What is the InChIKey of 3-[7-[[dideuterio-[3-(morpholin-4-ylmethyl)phenyl]methyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is LUMRKXTZXPIDTB-FNHLFAINSA-N. The full InChI is InChI=1S/C25H28N4O4/c30-23-8-7-22(24(31)27-23)29-16-20-19(25(29)32)5-2-6-21(20)26-14-17-3-1-4-18(13-17)15-28-9-11-33-12-10-28/h1-6,13,22,26H,7-12,14-16H2,(H,27,30,31)/i14D2.

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

3-[7-[[dideuterio-[3-(morpholin-4-ylmethyl)phenyl]methyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 450.54 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-[7-[[dideuterio-[3-(morpholin-4-ylmethyl)phenyl]methyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 140817357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).