N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methyl-5-[[8-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-nitrophenoxy]anilino]-8-oxooctyl]amino]benzamide

C42H43N7O9 — CID 146293993

About N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methyl-5-[[8-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-nitrophenoxy]anilino]-8-oxooctyl]amino]benzamide

N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methyl-5-[[8-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-nitrophenoxy]anilino]-8-oxooctyl]amino]benzamide (PubChem CID 146293993) has the molecular formula C42H43N7O9 and a molecular weight of 789.85 g/mol. Its IUPAC name is N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methyl-5-[[8-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-nitrophenoxy]anilino]-8-oxooctyl]amino]benzamide.

Molecular Properties

• Compound Name: N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methyl-5-[[8-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-nitrophenoxy]anilino]-8-oxooctyl]amino]benzamide
• PubChem CID: 146293993
• Molecular Formula: C42H43N7O9
• Molecular Weight: 789.85 g/mol
• Exact Mass: 789.31
• IUPAC Name: N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methyl-5-[[8-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-nitrophenoxy]anilino]-8-oxooctyl]amino]benzamide
• SMILES: Cc1ccc(NCCCCCCCC(=O)Nc2cccc(Oc3ccc([N+](=O)[O-])cc3-c3cn(C)c(=O)c4[nH]ccc34)c2)cc1C(=O)N(C=O)C1CCC(=O)NC1=O
• InChI: InChI=1S/C42H43N7O9/c1-26-12-13-27(22-32(26)41(54)48(25-50)35-15-17-38(52)46-40(35)53)43-19-7-5-3-4-6-11-37(51)45-28-9-8-10-30(21-28)58-36-16-14-29(49(56)57)23-33(36)34-24-47(2)42(55)39-31(34)18-20-44-39/h8-10,12-14,16,18,20-25,35,43-44H,3-7,11,15,17,19H2,1-2H3,(H,45,51)(H,46,52,53)
• InChIKey: SJRAGADIVUCBBV-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 214.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	789.85
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methyl-5-[[8-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-nitrophenoxy]anilino]-8-oxooctyl]amino]benzamide?

The IUPAC name of N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methyl-5-[[8-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-nitrophenoxy]anilino]-8-oxooctyl]amino]benzamide (CID 146293993) is N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methyl-5-[[8-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-nitrophenoxy]anilino]-8-oxooctyl]amino]benzamide.

What is the SMILES notation for N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methyl-5-[[8-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-nitrophenoxy]anilino]-8-oxooctyl]amino]benzamide?

The canonical SMILES for N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methyl-5-[[8-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-nitrophenoxy]anilino]-8-oxooctyl]amino]benzamide is Cc1ccc(NCCCCCCCC(=O)Nc2cccc(Oc3ccc([N+](=O)[O-])cc3-c3cn(C)c(=O)c4[nH]ccc34)c2)cc1C(=O)N(C=O)C1CCC(=O)NC1=O.

What is the InChIKey of N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methyl-5-[[8-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-nitrophenoxy]anilino]-8-oxooctyl]amino]benzamide?

The InChIKey is SJRAGADIVUCBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43N7O9/c1-26-12-13-27(22-32(26)41(54)48(25-50)35-15-17-38(52)46-40(35)53)43-19-7-5-3-4-6-11-37(51)45-28-9-8-10-30(21-28)58-36-16-14-29(49(56)57)23-33(36)34-24-47(2)42(55)39-31(34)18-20-44-39/h8-10,12-14,16,18,20-25,35,43-44H,3-7,11,15,17,19H2,1-2H3,(H,45,51)(H,46,52,53).

What are the key properties of N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methyl-5-[[8-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-nitrophenoxy]anilino]-8-oxooctyl]amino]benzamide?

N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methyl-5-[[8-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-nitrophenoxy]anilino]-8-oxooctyl]amino]benzamide has a molecular weight of 789.85 g/mol, XLogP of 6.34, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methyl-5-[[8-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-nitrophenoxy]anilino]-8-oxooctyl]amino]benzamide is sourced from PubChem (CID 146293993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).