(5S)-3,3,4,4,5-pentadeuterio-5-[1,1-dideuterio-7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxoisoindol-2-yl]piperidine-2,6-dione

C25H27N3O5 — CID 140915023

About (5S)-3,3,4,4,5-pentadeuterio-5-[1,1-dideuterio-7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxoisoindol-2-yl]piperidine-2,6-dione

(5S)-3,3,4,4,5-pentadeuterio-5-[1,1-dideuterio-7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxoisoindol-2-yl]piperidine-2,6-dione (PubChem CID 140915023) has the molecular formula C25H27N3O5 and a molecular weight of 456.55 g/mol. Its IUPAC name is (5S)-3,3,4,4,5-pentadeuterio-5-[1,1-dideuterio-7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxoisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (5S)-3,3,4,4,5-pentadeuterio-5-[1,1-dideuterio-7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxoisoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 140915023
• Molecular Formula: C25H27N3O5
• Molecular Weight: 456.55 g/mol
• Exact Mass: 456.24
• IUPAC Name: (5S)-3,3,4,4,5-pentadeuterio-5-[1,1-dideuterio-7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxoisoindol-2-yl]piperidine-2,6-dione
• SMILES: [2H]C1([2H])c2c(OCc3ccc(CN4CCOCC4)cc3)cccc2C(=O)N1[C@]1([2H])C(=O)NC(=O)C([2H])([2H])C1([2H])[2H]
• InChI: InChI=1S/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)/t21-/m0/s1/i8D2,9D2,15D2,21D
• InChIKey: IXZOHGPZAQLIBH-LDCYEWBFSA-N
• XLogP: 1.86
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.55
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	1
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 (5S)-3,3,4,4,5-pentadeuterio-5-[1,1-dideuterio-7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxoisoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of (5S)-3,3,4,4,5-pentadeuterio-5-[1,1-dideuterio-7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxoisoindol-2-yl]piperidine-2,6-dione (CID 140915023) is (5S)-3,3,4,4,5-pentadeuterio-5-[1,1-dideuterio-7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxoisoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for (5S)-3,3,4,4,5-pentadeuterio-5-[1,1-dideuterio-7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxoisoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for (5S)-3,3,4,4,5-pentadeuterio-5-[1,1-dideuterio-7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxoisoindol-2-yl]piperidine-2,6-dione is [2H]C1([2H])c2c(OCc3ccc(CN4CCOCC4)cc3)cccc2C(=O)N1[C@]1([2H])C(=O)NC(=O)C([2H])([2H])C1([2H])[2H].

What is the InChIKey of (5S)-3,3,4,4,5-pentadeuterio-5-[1,1-dideuterio-7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxoisoindol-2-yl]piperidine-2,6-dione?

The InChIKey is IXZOHGPZAQLIBH-LDCYEWBFSA-N. The full InChI is InChI=1S/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)/t21-/m0/s1/i8D2,9D2,15D2,21D.

What are the key properties of (5S)-3,3,4,4,5-pentadeuterio-5-[1,1-dideuterio-7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxoisoindol-2-yl]piperidine-2,6-dione?

(5S)-3,3,4,4,5-pentadeuterio-5-[1,1-dideuterio-7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxoisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 456.55 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-3,3,4,4,5-pentadeuterio-5-[1,1-dideuterio-7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxoisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 140915023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).