4-anilino-6-[5-[4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]butylcarbamoyl]-2-pyridinyl]-7-methoxy-N-methylquinoline-3-carboxamide

C44H41N11O7 — CID 147175922

About 4-anilino-6-[5-[4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]butylcarbamoyl]-2-pyridinyl]-7-methoxy-N-methylquinoline-3-carboxamide

4-anilino-6-[5-[4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]butylcarbamoyl]-2-pyridinyl]-7-methoxy-N-methylquinoline-3-carboxamide (PubChem CID 147175922) has the molecular formula C44H41N11O7 and a molecular weight of 835.88 g/mol. Its IUPAC name is 4-anilino-6-[5-[4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]butylcarbamoyl]-2-pyridinyl]-7-methoxy-N-methylquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 4-anilino-6-[5-[4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]butylcarbamoyl]-2-pyridinyl]-7-methoxy-N-methylquinoline-3-carboxamide
• PubChem CID: 147175922
• Molecular Formula: C44H41N11O7
• Molecular Weight: 835.88 g/mol
• Exact Mass: 835.32
• IUPAC Name: 4-anilino-6-[5-[4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]butylcarbamoyl]-2-pyridinyl]-7-methoxy-N-methylquinoline-3-carboxamide
• SMILES: CNC(=O)c1cnc2cc(OC)c(-c3ccc(C(=O)NCCCCn4cc(CNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)nn4)cn3)cc2c1Nc1ccccc1
• InChI: InChI=1S/C44H41N11O7/c1-45-41(58)31-23-49-34-20-36(62-2)29(19-30(34)39(31)50-26-9-4-3-5-10-26)32-14-13-25(21-47-32)40(57)46-17-6-7-18-54-24-27(52-53-54)22-48-33-12-8-11-28-38(33)44(61)55(43(28)60)35-15-16-37(56)51-42(35)59/h3-5,8-14,19-21,23-24,35,48H,6-7,15-18,22H2,1-2H3,(H,45,58)(H,46,57)(H,49,50)(H,51,56,59)
• InChIKey: BYQHFONWJPEBKT-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 231.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.88
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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-[5-[4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]butylcarbamoyl]-2-pyridinyl]-7-methoxy-N-methylquinoline-3-carboxamide?

The IUPAC name of 4-anilino-6-[5-[4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]butylcarbamoyl]-2-pyridinyl]-7-methoxy-N-methylquinoline-3-carboxamide (CID 147175922) is 4-anilino-6-[5-[4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]butylcarbamoyl]-2-pyridinyl]-7-methoxy-N-methylquinoline-3-carboxamide.

What is the SMILES notation for 4-anilino-6-[5-[4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]butylcarbamoyl]-2-pyridinyl]-7-methoxy-N-methylquinoline-3-carboxamide?

The canonical SMILES for 4-anilino-6-[5-[4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]butylcarbamoyl]-2-pyridinyl]-7-methoxy-N-methylquinoline-3-carboxamide is CNC(=O)c1cnc2cc(OC)c(-c3ccc(C(=O)NCCCCn4cc(CNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)nn4)cn3)cc2c1Nc1ccccc1.

What is the InChIKey of 4-anilino-6-[5-[4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]butylcarbamoyl]-2-pyridinyl]-7-methoxy-N-methylquinoline-3-carboxamide?

The InChIKey is BYQHFONWJPEBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H41N11O7/c1-45-41(58)31-23-49-34-20-36(62-2)29(19-30(34)39(31)50-26-9-4-3-5-10-26)32-14-13-25(21-47-32)40(57)46-17-6-7-18-54-24-27(52-53-54)22-48-33-12-8-11-28-38(33)44(61)55(43(28)60)35-15-16-37(56)51-42(35)59/h3-5,8-14,19-21,23-24,35,48H,6-7,15-18,22H2,1-2H3,(H,45,58)(H,46,57)(H,49,50)(H,51,56,59).

What are the key properties of 4-anilino-6-[5-[4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]butylcarbamoyl]-2-pyridinyl]-7-methoxy-N-methylquinoline-3-carboxamide?

4-anilino-6-[5-[4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]butylcarbamoyl]-2-pyridinyl]-7-methoxy-N-methylquinoline-3-carboxamide has a molecular weight of 835.88 g/mol, XLogP of 4.22, 15 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-anilino-6-[5-[4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]butylcarbamoyl]-2-pyridinyl]-7-methoxy-N-methylquinoline-3-carboxamide is sourced from PubChem (CID 147175922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).