3-[(butanoylamino)-(5-chloro-8-hydroxyquinolin-7-yl)methyl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]benzamide

C40H39ClN6O9 — CID 164865657

About 3-[(butanoylamino)-(5-chloro-8-hydroxyquinolin-7-yl)methyl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]benzamide

3-[(butanoylamino)-(5-chloro-8-hydroxyquinolin-7-yl)methyl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]benzamide (PubChem CID 164865657) has the molecular formula C40H39ClN6O9 and a molecular weight of 783.24 g/mol. Its IUPAC name is 3-[(butanoylamino)-(5-chloro-8-hydroxyquinolin-7-yl)methyl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]benzamide.

Molecular Properties

• Compound Name: 3-[(butanoylamino)-(5-chloro-8-hydroxyquinolin-7-yl)methyl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]benzamide
• PubChem CID: 164865657
• Molecular Formula: C40H39ClN6O9
• Molecular Weight: 783.24 g/mol
• Exact Mass: 782.25
• IUPAC Name: 3-[(butanoylamino)-(5-chloro-8-hydroxyquinolin-7-yl)methyl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]benzamide
• SMILES: CCCC(=O)NC(c1cccc(C(=O)NCCCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1)c1cc(Cl)c2cccnc2c1O
• InChI: InChI=1S/C40H39ClN6O9/c1-2-8-30(48)45-34(26-20-27(41)24-12-7-18-43-35(24)36(26)51)22-9-5-10-23(19-22)37(52)44-17-4-3-16-42-32(50)21-56-29-13-6-11-25-33(29)40(55)47(39(25)54)28-14-15-31(49)46-38(28)53/h5-7,9-13,18-20,28,34,51H,2-4,8,14-17,21H2,1H3,(H,42,50)(H,44,52)(H,45,48)(H,46,49,53)
• InChIKey: JHZGSUIWSKZFNK-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 213.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	783.24
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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)-(5-chloro-8-hydroxyquinolin-7-yl)methyl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]benzamide?

The IUPAC name of 3-[(butanoylamino)-(5-chloro-8-hydroxyquinolin-7-yl)methyl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]benzamide (CID 164865657) is 3-[(butanoylamino)-(5-chloro-8-hydroxyquinolin-7-yl)methyl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]benzamide.

What is the SMILES notation for 3-[(butanoylamino)-(5-chloro-8-hydroxyquinolin-7-yl)methyl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]benzamide?

The canonical SMILES for 3-[(butanoylamino)-(5-chloro-8-hydroxyquinolin-7-yl)methyl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]benzamide is CCCC(=O)NC(c1cccc(C(=O)NCCCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1)c1cc(Cl)c2cccnc2c1O.

What is the InChIKey of 3-[(butanoylamino)-(5-chloro-8-hydroxyquinolin-7-yl)methyl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]benzamide?

The InChIKey is JHZGSUIWSKZFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39ClN6O9/c1-2-8-30(48)45-34(26-20-27(41)24-12-7-18-43-35(24)36(26)51)22-9-5-10-23(19-22)37(52)44-17-4-3-16-42-32(50)21-56-29-13-6-11-25-33(29)40(55)47(39(25)54)28-14-15-31(49)46-38(28)53/h5-7,9-13,18-20,28,34,51H,2-4,8,14-17,21H2,1H3,(H,42,50)(H,44,52)(H,45,48)(H,46,49,53).

What are the key properties of 3-[(butanoylamino)-(5-chloro-8-hydroxyquinolin-7-yl)methyl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]benzamide?

3-[(butanoylamino)-(5-chloro-8-hydroxyquinolin-7-yl)methyl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]benzamide has a molecular weight of 783.24 g/mol, XLogP of 3.71, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(butanoylamino)-(5-chloro-8-hydroxyquinolin-7-yl)methyl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]benzamide is sourced from PubChem (CID 164865657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).