tert-butyl 4-[[3-[2-[[6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]piperazin-1-yl]-3-pyridinyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]piperazine-1-carboxylate

C49H57N11O7 — CID 168911801

About tert-butyl 4-[[3-[2-[[6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]piperazin-1-yl]-3-pyridinyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[3-[2-[[6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]piperazin-1-yl]-3-pyridinyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 168911801) has the molecular formula C49H57N11O7 and a molecular weight of 912.07 g/mol. Its IUPAC name is tert-butyl 4-[[3-[2-[[6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]piperazin-1-yl]-3-pyridinyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[3-[2-[[6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]piperazin-1-yl]-3-pyridinyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]piperazine-1-carboxylate
• PubChem CID: 168911801
• Molecular Formula: C49H57N11O7
• Molecular Weight: 912.07 g/mol
• Exact Mass: 911.44
• IUPAC Name: tert-butyl 4-[[3-[2-[[6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]piperazin-1-yl]-3-pyridinyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(Cc2cccc(-c3ccc4cnc(Nc5ccc(N6CCN(CCCCCOc7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)nc5)nn34)c2)CC1
• InChI: InChI=1S/C49H57N11O7/c1-49(2,3)67-48(65)58-26-22-56(23-27-58)32-33-9-7-10-34(29-33)38-15-14-36-31-51-47(54-60(36)38)52-35-13-17-41(50-30-35)57-24-20-55(21-25-57)19-5-4-6-28-66-40-12-8-11-37-43(40)46(64)59(45(37)63)39-16-18-42(61)53-44(39)62/h7-15,17,29-31,39H,4-6,16,18-28,32H2,1-3H3,(H,52,54)(H,53,61,62)
• InChIKey: PPKVRMYSGPBBCB-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 187.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.07
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
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 tert-butyl 4-[[3-[2-[[6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]piperazin-1-yl]-3-pyridinyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[3-[2-[[6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]piperazin-1-yl]-3-pyridinyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]piperazine-1-carboxylate (CID 168911801) is tert-butyl 4-[[3-[2-[[6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]piperazin-1-yl]-3-pyridinyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[3-[2-[[6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]piperazin-1-yl]-3-pyridinyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[3-[2-[[6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]piperazin-1-yl]-3-pyridinyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2cccc(-c3ccc4cnc(Nc5ccc(N6CCN(CCCCCOc7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)nc5)nn34)c2)CC1.

What is the InChIKey of tert-butyl 4-[[3-[2-[[6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]piperazin-1-yl]-3-pyridinyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]piperazine-1-carboxylate?

The InChIKey is PPKVRMYSGPBBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H57N11O7/c1-49(2,3)67-48(65)58-26-22-56(23-27-58)32-33-9-7-10-34(29-33)38-15-14-36-31-51-47(54-60(36)38)52-35-13-17-41(50-30-35)57-24-20-55(21-25-57)19-5-4-6-28-66-40-12-8-11-37-43(40)46(64)59(45(37)63)39-16-18-42(61)53-44(39)62/h7-15,17,29-31,39H,4-6,16,18-28,32H2,1-3H3,(H,52,54)(H,53,61,62).

What are the key properties of tert-butyl 4-[[3-[2-[[6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]piperazin-1-yl]-3-pyridinyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]piperazine-1-carboxylate?

tert-butyl 4-[[3-[2-[[6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]piperazin-1-yl]-3-pyridinyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 912.07 g/mol, XLogP of 5.36, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[3-[2-[[6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]piperazin-1-yl]-3-pyridinyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 168911801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).