4-[[4-[[3,3,6,7-tetradeuterio-2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxoisoindol-4-yl]oxymethyl]phenyl]methyl]morpholin-3-one

C26H27N3O5 — CID 160611214

About 4-[[4-[[3,3,6,7-tetradeuterio-2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxoisoindol-4-yl]oxymethyl]phenyl]methyl]morpholin-3-one

4-[[4-[[3,3,6,7-tetradeuterio-2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxoisoindol-4-yl]oxymethyl]phenyl]methyl]morpholin-3-one (PubChem CID 160611214) has the molecular formula C26H27N3O5 and a molecular weight of 465.54 g/mol. Its IUPAC name is 4-[[4-[[3,3,6,7-tetradeuterio-2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxoisoindol-4-yl]oxymethyl]phenyl]methyl]morpholin-3-one.

Molecular Properties

• Compound Name: 4-[[4-[[3,3,6,7-tetradeuterio-2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxoisoindol-4-yl]oxymethyl]phenyl]methyl]morpholin-3-one
• PubChem CID: 160611214
• Molecular Formula: C26H27N3O5
• Molecular Weight: 465.54 g/mol
• Exact Mass: 465.22
• IUPAC Name: 4-[[4-[[3,3,6,7-tetradeuterio-2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxoisoindol-4-yl]oxymethyl]phenyl]methyl]morpholin-3-one
• SMILES: [2H]c1cc(OCc2ccc(CN3CCOCC3=O)cc2)c2c(c1[2H])C(=O)N(C1CCC(=C)NC1=O)C2([2H])[2H]
• InChI: InChI=1S/C26H27N3O5/c1-17-5-10-22(25(31)27-17)29-14-21-20(26(29)32)3-2-4-23(21)34-15-19-8-6-18(7-9-19)13-28-11-12-33-16-24(28)30/h2-4,6-9,22H,1,5,10-16H2,(H,27,31)/i2D,3D,14D2
• InChIKey: KKCMUPJTDDHYHO-OGNWSSIFSA-N
• XLogP: 2.37
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.54
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[3,3,6,7-tetradeuterio-2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxoisoindol-4-yl]oxymethyl]phenyl]methyl]morpholin-3-one?

The IUPAC name of 4-[[4-[[3,3,6,7-tetradeuterio-2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxoisoindol-4-yl]oxymethyl]phenyl]methyl]morpholin-3-one (CID 160611214) is 4-[[4-[[3,3,6,7-tetradeuterio-2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxoisoindol-4-yl]oxymethyl]phenyl]methyl]morpholin-3-one.

What is the SMILES notation for 4-[[4-[[3,3,6,7-tetradeuterio-2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxoisoindol-4-yl]oxymethyl]phenyl]methyl]morpholin-3-one?

The canonical SMILES for 4-[[4-[[3,3,6,7-tetradeuterio-2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxoisoindol-4-yl]oxymethyl]phenyl]methyl]morpholin-3-one is [2H]c1cc(OCc2ccc(CN3CCOCC3=O)cc2)c2c(c1[2H])C(=O)N(C1CCC(=C)NC1=O)C2([2H])[2H].

What is the InChIKey of 4-[[4-[[3,3,6,7-tetradeuterio-2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxoisoindol-4-yl]oxymethyl]phenyl]methyl]morpholin-3-one?

The InChIKey is KKCMUPJTDDHYHO-OGNWSSIFSA-N. The full InChI is InChI=1S/C26H27N3O5/c1-17-5-10-22(25(31)27-17)29-14-21-20(26(29)32)3-2-4-23(21)34-15-19-8-6-18(7-9-19)13-28-11-12-33-16-24(28)30/h2-4,6-9,22H,1,5,10-16H2,(H,27,31)/i2D,3D,14D2.

What are the key properties of 4-[[4-[[3,3,6,7-tetradeuterio-2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxoisoindol-4-yl]oxymethyl]phenyl]methyl]morpholin-3-one?

4-[[4-[[3,3,6,7-tetradeuterio-2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxoisoindol-4-yl]oxymethyl]phenyl]methyl]morpholin-3-one has a molecular weight of 465.54 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[3,3,6,7-tetradeuterio-2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxoisoindol-4-yl]oxymethyl]phenyl]methyl]morpholin-3-one is sourced from PubChem (CID 160611214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).