3-[(butanoylamino)-(8-hydroxy-5-methylquinolin-7-yl)methyl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]benzamide

C37H36N6O7 — CID 174225194

About 3-[(butanoylamino)-(8-hydroxy-5-methylquinolin-7-yl)methyl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]benzamide

3-[(butanoylamino)-(8-hydroxy-5-methylquinolin-7-yl)methyl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]benzamide (PubChem CID 174225194) has the molecular formula C37H36N6O7 and a molecular weight of 676.73 g/mol. Its IUPAC name is 3-[(butanoylamino)-(8-hydroxy-5-methylquinolin-7-yl)methyl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-[(butanoylamino)-(8-hydroxy-5-methylquinolin-7-yl)methyl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]benzamide
• PubChem CID: 174225194
• Molecular Formula: C37H36N6O7
• Molecular Weight: 676.73 g/mol
• Exact Mass: 676.26
• IUPAC Name: 3-[(butanoylamino)-(8-hydroxy-5-methylquinolin-7-yl)methyl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]benzamide
• SMILES: CCCC(=O)NC(c1cccc(C(=O)NCCNc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)c1)c1cc(C)c2cccnc2c1O
• InChI: InChI=1S/C37H36N6O7/c1-3-6-29(44)41-31(27-17-20(2)24-9-5-14-39-32(24)33(27)46)21-7-4-8-22(18-21)34(47)40-16-15-38-23-10-11-25-26(19-23)37(50)43(36(25)49)28-12-13-30(45)42-35(28)48/h4-5,7-11,14,17-19,28,31,38,46H,3,6,12-13,15-16H2,1-2H3,(H,40,47)(H,41,44)(H,42,45,48)
• InChIKey: GCYBMGXNOWEZTO-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 186.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.73
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(butanoylamino)-(8-hydroxy-5-methylquinolin-7-yl)methyl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]benzamide?

The IUPAC name of 3-[(butanoylamino)-(8-hydroxy-5-methylquinolin-7-yl)methyl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]benzamide (CID 174225194) is 3-[(butanoylamino)-(8-hydroxy-5-methylquinolin-7-yl)methyl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]benzamide.

What is the SMILES notation for 3-[(butanoylamino)-(8-hydroxy-5-methylquinolin-7-yl)methyl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]benzamide?

The canonical SMILES for 3-[(butanoylamino)-(8-hydroxy-5-methylquinolin-7-yl)methyl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]benzamide is CCCC(=O)NC(c1cccc(C(=O)NCCNc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)c1)c1cc(C)c2cccnc2c1O.

What is the InChIKey of 3-[(butanoylamino)-(8-hydroxy-5-methylquinolin-7-yl)methyl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]benzamide?

The InChIKey is GCYBMGXNOWEZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N6O7/c1-3-6-29(44)41-31(27-17-20(2)24-9-5-14-39-32(24)33(27)46)21-7-4-8-22(18-21)34(47)40-16-15-38-23-10-11-25-26(19-23)37(50)43(36(25)49)28-12-13-30(45)42-35(28)48/h4-5,7-11,14,17-19,28,31,38,46H,3,6,12-13,15-16H2,1-2H3,(H,40,47)(H,41,44)(H,42,45,48).

What are the key properties of 3-[(butanoylamino)-(8-hydroxy-5-methylquinolin-7-yl)methyl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]benzamide?

3-[(butanoylamino)-(8-hydroxy-5-methylquinolin-7-yl)methyl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]benzamide has a molecular weight of 676.73 g/mol, XLogP of 3.50, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(butanoylamino)-(8-hydroxy-5-methylquinolin-7-yl)methyl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]benzamide is sourced from PubChem (CID 174225194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).