3-chloro-N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-4-(2-morpholin-4-ylethyl)benzamide

C27H29ClN4O5 — CID 91537729

About 3-chloro-N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-4-(2-morpholin-4-ylethyl)benzamide

3-chloro-N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-4-(2-morpholin-4-ylethyl)benzamide (PubChem CID 91537729) has the molecular formula C27H29ClN4O5 and a molecular weight of 525.01 g/mol. Its IUPAC name is 3-chloro-N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-4-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-4-(2-morpholin-4-ylethyl)benzamide
• PubChem CID: 91537729
• Molecular Formula: C27H29ClN4O5
• Molecular Weight: 525.01 g/mol
• Exact Mass: 524.18
• IUPAC Name: 3-chloro-N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-4-(2-morpholin-4-ylethyl)benzamide
• SMILES: O=C1CCC(n2cc3cc(CNC(=O)c4ccc(CCN5CCOCC5)c(Cl)c4)ccc3c2O)C(=O)N1
• InChI: InChI=1S/C27H29ClN4O5/c28-22-14-19(3-2-18(22)7-8-31-9-11-37-12-10-31)25(34)29-15-17-1-4-21-20(13-17)16-32(27(21)36)23-5-6-24(33)30-26(23)35/h1-4,13-14,16,23,36H,5-12,15H2,(H,29,34)(H,30,33,35)
• InChIKey: ORZZQXNCVOYQBB-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 112.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.01
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-4-(2-morpholin-4-ylethyl)benzamide?

The IUPAC name of 3-chloro-N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-4-(2-morpholin-4-ylethyl)benzamide (CID 91537729) is 3-chloro-N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-4-(2-morpholin-4-ylethyl)benzamide.

What is the SMILES notation for 3-chloro-N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-4-(2-morpholin-4-ylethyl)benzamide?

The canonical SMILES for 3-chloro-N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-4-(2-morpholin-4-ylethyl)benzamide is O=C1CCC(n2cc3cc(CNC(=O)c4ccc(CCN5CCOCC5)c(Cl)c4)ccc3c2O)C(=O)N1.

What is the InChIKey of 3-chloro-N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-4-(2-morpholin-4-ylethyl)benzamide?

The InChIKey is ORZZQXNCVOYQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O5/c28-22-14-19(3-2-18(22)7-8-31-9-11-37-12-10-31)25(34)29-15-17-1-4-21-20(13-17)16-32(27(21)36)23-5-6-24(33)30-26(23)35/h1-4,13-14,16,23,36H,5-12,15H2,(H,29,34)(H,30,33,35).

What are the key properties of 3-chloro-N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-4-(2-morpholin-4-ylethyl)benzamide?

3-chloro-N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-4-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 525.01 g/mol, XLogP of 2.78, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-4-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 91537729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).