6-[[2-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoylamino]acetyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide

C38H42N12O8 — CID 169087172

About 6-[[2-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoylamino]acetyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide

6-[[2-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoylamino]acetyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide (PubChem CID 169087172) has the molecular formula C38H42N12O8 and a molecular weight of 794.83 g/mol. Its IUPAC name is 6-[[2-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoylamino]acetyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[[2-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoylamino]acetyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide
• PubChem CID: 169087172
• Molecular Formula: C38H42N12O8
• Molecular Weight: 794.83 g/mol
• Exact Mass: 794.32
• IUPAC Name: 6-[[2-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoylamino]acetyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide
• SMILES: CNC(=O)c1nnc(NC(=O)CNC(=O)CCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1Nc1cccc(-c2ncn(C)n2)c1OC
• InChI: InChI=1S/C38H42N12O8/c1-39-36(55)32-25(43-24-13-9-11-22(33(24)58-3)34-42-20-49(2)48-34)18-27(46-47-32)44-30(53)19-41-28(51)14-6-4-5-7-17-40-23-12-8-10-21-31(23)38(57)50(37(21)56)26-15-16-29(52)45-35(26)54/h8-13,18,20,26,40H,4-7,14-17,19H2,1-3H3,(H,39,55)(H,41,51)(H,45,52,54)(H2,43,44,46,53)
• InChIKey: KBNAHQIULATEHW-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 260.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	794.83
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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 6-[[2-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoylamino]acetyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide?

The IUPAC name of 6-[[2-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoylamino]acetyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide (CID 169087172) is 6-[[2-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoylamino]acetyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide.

What is the SMILES notation for 6-[[2-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoylamino]acetyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide?

The canonical SMILES for 6-[[2-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoylamino]acetyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide is CNC(=O)c1nnc(NC(=O)CNC(=O)CCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1Nc1cccc(-c2ncn(C)n2)c1OC.

What is the InChIKey of 6-[[2-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoylamino]acetyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide?

The InChIKey is KBNAHQIULATEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N12O8/c1-39-36(55)32-25(43-24-13-9-11-22(33(24)58-3)34-42-20-49(2)48-34)18-27(46-47-32)44-30(53)19-41-28(51)14-6-4-5-7-17-40-23-12-8-10-21-31(23)38(57)50(37(21)56)26-15-16-29(52)45-35(26)54/h8-13,18,20,26,40H,4-7,14-17,19H2,1-3H3,(H,39,55)(H,41,51)(H,45,52,54)(H2,43,44,46,53).

What are the key properties of 6-[[2-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoylamino]acetyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide?

6-[[2-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoylamino]acetyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide has a molecular weight of 794.83 g/mol, XLogP of 1.90, 17 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoylamino]acetyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide is sourced from PubChem (CID 169087172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).