4-anilino-6-[1-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-8-oxononanoyl]piperidin-4-yl]quinoline-3-carboxamide

C43H45N7O7 — CID 158373241

About 4-anilino-6-[1-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-8-oxononanoyl]piperidin-4-yl]quinoline-3-carboxamide

4-anilino-6-[1-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-8-oxononanoyl]piperidin-4-yl]quinoline-3-carboxamide (PubChem CID 158373241) has the molecular formula C43H45N7O7 and a molecular weight of 771.88 g/mol. Its IUPAC name is 4-anilino-6-[1-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-8-oxononanoyl]piperidin-4-yl]quinoline-3-carboxamide.

Molecular Properties

• Compound Name: 4-anilino-6-[1-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-8-oxononanoyl]piperidin-4-yl]quinoline-3-carboxamide
• PubChem CID: 158373241
• Molecular Formula: C43H45N7O7
• Molecular Weight: 771.88 g/mol
• Exact Mass: 771.34
• IUPAC Name: 4-anilino-6-[1-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-8-oxononanoyl]piperidin-4-yl]quinoline-3-carboxamide
• SMILES: NC(=O)c1cnc2ccc(C3CCN(C(=O)CCCCCCC(=O)CNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2c1Nc1ccccc1
• InChI: InChI=1S/C43H45N7O7/c44-40(54)32-25-46-33-16-15-27(23-31(33)39(32)47-28-9-4-3-5-10-28)26-19-21-49(22-20-26)37(53)14-7-2-1-6-11-29(51)24-45-34-13-8-12-30-38(34)43(57)50(42(30)56)35-17-18-36(52)48-41(35)55/h3-5,8-10,12-13,15-16,23,25-26,35,45H,1-2,6-7,11,14,17-22,24H2,(H2,44,54)(H,46,47)(H,48,52,55)
• InChIKey: MHYKNLCBMQGYGW-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 200.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.88
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 4-anilino-6-[1-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-8-oxononanoyl]piperidin-4-yl]quinoline-3-carboxamide?

The IUPAC name of 4-anilino-6-[1-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-8-oxononanoyl]piperidin-4-yl]quinoline-3-carboxamide (CID 158373241) is 4-anilino-6-[1-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-8-oxononanoyl]piperidin-4-yl]quinoline-3-carboxamide.

What is the SMILES notation for 4-anilino-6-[1-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-8-oxononanoyl]piperidin-4-yl]quinoline-3-carboxamide?

The canonical SMILES for 4-anilino-6-[1-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-8-oxononanoyl]piperidin-4-yl]quinoline-3-carboxamide is NC(=O)c1cnc2ccc(C3CCN(C(=O)CCCCCCC(=O)CNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2c1Nc1ccccc1.

What is the InChIKey of 4-anilino-6-[1-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-8-oxononanoyl]piperidin-4-yl]quinoline-3-carboxamide?

The InChIKey is MHYKNLCBMQGYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45N7O7/c44-40(54)32-25-46-33-16-15-27(23-31(33)39(32)47-28-9-4-3-5-10-28)26-19-21-49(22-20-26)37(53)14-7-2-1-6-11-29(51)24-45-34-13-8-12-30-38(34)43(57)50(42(30)56)35-17-18-36(52)48-41(35)55/h3-5,8-10,12-13,15-16,23,25-26,35,45H,1-2,6-7,11,14,17-22,24H2,(H2,44,54)(H,46,47)(H,48,52,55).

What are the key properties of 4-anilino-6-[1-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-8-oxononanoyl]piperidin-4-yl]quinoline-3-carboxamide?

4-anilino-6-[1-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-8-oxononanoyl]piperidin-4-yl]quinoline-3-carboxamide has a molecular weight of 771.88 g/mol, XLogP of 5.21, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-anilino-6-[1-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-8-oxononanoyl]piperidin-4-yl]quinoline-3-carboxamide is sourced from PubChem (CID 158373241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).