5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoylamino]-2-methyl-N-(quinolin-8-ylmethyl)benzamide

C35H32N6O6 — CID 171526112

About 5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoylamino]-2-methyl-N-(quinolin-8-ylmethyl)benzamide

5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoylamino]-2-methyl-N-(quinolin-8-ylmethyl)benzamide (PubChem CID 171526112) has the molecular formula C35H32N6O6 and a molecular weight of 632.68 g/mol. Its IUPAC name is 5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoylamino]-2-methyl-N-(quinolin-8-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoylamino]-2-methyl-N-(quinolin-8-ylmethyl)benzamide
• PubChem CID: 171526112
• Molecular Formula: C35H32N6O6
• Molecular Weight: 632.68 g/mol
• Exact Mass: 632.24
• IUPAC Name: 5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoylamino]-2-methyl-N-(quinolin-8-ylmethyl)benzamide
• SMILES: Cc1ccc(NC(=O)CCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1C(=O)NCc1cccc2cccnc12
• InChI: InChI=1S/C35H32N6O6/c1-20-12-13-23(18-25(20)32(44)38-19-22-7-2-6-21-8-4-17-37-31(21)22)39-28(42)11-5-16-36-26-10-3-9-24-30(26)35(47)41(34(24)46)27-14-15-29(43)40-33(27)45/h2-4,6-10,12-13,17-18,27,36H,5,11,14-16,19H2,1H3,(H,38,44)(H,39,42)(H,40,43,45)
• InChIKey: ZDSFWAZSWQMEDL-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 166.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.68
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoylamino]-2-methyl-N-(quinolin-8-ylmethyl)benzamide?

The IUPAC name of 5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoylamino]-2-methyl-N-(quinolin-8-ylmethyl)benzamide (CID 171526112) is 5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoylamino]-2-methyl-N-(quinolin-8-ylmethyl)benzamide.

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

The canonical SMILES for 5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoylamino]-2-methyl-N-(quinolin-8-ylmethyl)benzamide is Cc1ccc(NC(=O)CCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1C(=O)NCc1cccc2cccnc12.

What is the InChIKey of 5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoylamino]-2-methyl-N-(quinolin-8-ylmethyl)benzamide?

The InChIKey is ZDSFWAZSWQMEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N6O6/c1-20-12-13-23(18-25(20)32(44)38-19-22-7-2-6-21-8-4-17-37-31(21)22)39-28(42)11-5-16-36-26-10-3-9-24-30(26)35(47)41(34(24)46)27-14-15-29(43)40-33(27)45/h2-4,6-10,12-13,17-18,27,36H,5,11,14-16,19H2,1H3,(H,38,44)(H,39,42)(H,40,43,45).

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

5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoylamino]-2-methyl-N-(quinolin-8-ylmethyl)benzamide has a molecular weight of 632.68 g/mol, XLogP of 3.71, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoylamino]-2-methyl-N-(quinolin-8-ylmethyl)benzamide is sourced from PubChem (CID 171526112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).