tert-butyl 3-[3-[1-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexanoyl]piperidin-4-yl]pyrazol-4-yl]quinoxalin-5-yl]piperidine-1-carboxylate

C45H53N9O7 — CID 169092596

About tert-butyl 3-[3-[1-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexanoyl]piperidin-4-yl]pyrazol-4-yl]quinoxalin-5-yl]piperidine-1-carboxylate

tert-butyl 3-[3-[1-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexanoyl]piperidin-4-yl]pyrazol-4-yl]quinoxalin-5-yl]piperidine-1-carboxylate (PubChem CID 169092596) has the molecular formula C45H53N9O7 and a molecular weight of 831.98 g/mol. Its IUPAC name is tert-butyl 3-[3-[1-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexanoyl]piperidin-4-yl]pyrazol-4-yl]quinoxalin-5-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[3-[1-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexanoyl]piperidin-4-yl]pyrazol-4-yl]quinoxalin-5-yl]piperidine-1-carboxylate
• PubChem CID: 169092596
• Molecular Formula: C45H53N9O7
• Molecular Weight: 831.98 g/mol
• Exact Mass: 831.41
• IUPAC Name: tert-butyl 3-[3-[1-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexanoyl]piperidin-4-yl]pyrazol-4-yl]quinoxalin-5-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC(c2cccc3ncc(-c4cnn(C5CCN(C(=O)CCCCCNc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)c4)nc23)C1
• InChI: InChI=1S/C45H53N9O7/c1-45(2,3)61-44(60)52-20-8-9-28(26-52)32-10-7-11-35-40(32)49-36(25-47-35)29-24-48-53(27-29)31-17-21-51(22-18-31)39(56)12-5-4-6-19-46-30-13-14-33-34(23-30)43(59)54(42(33)58)37-15-16-38(55)50-41(37)57/h7,10-11,13-14,23-25,27-28,31,37,46H,4-6,8-9,12,15-22,26H2,1-3H3,(H,50,55,57)
• InChIKey: LILDINCQAOAQIB-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 189.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.98
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 3-[3-[1-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexanoyl]piperidin-4-yl]pyrazol-4-yl]quinoxalin-5-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[3-[1-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexanoyl]piperidin-4-yl]pyrazol-4-yl]quinoxalin-5-yl]piperidine-1-carboxylate (CID 169092596) is tert-butyl 3-[3-[1-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexanoyl]piperidin-4-yl]pyrazol-4-yl]quinoxalin-5-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[3-[1-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexanoyl]piperidin-4-yl]pyrazol-4-yl]quinoxalin-5-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[3-[1-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexanoyl]piperidin-4-yl]pyrazol-4-yl]quinoxalin-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2cccc3ncc(-c4cnn(C5CCN(C(=O)CCCCCNc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)c4)nc23)C1.

What is the InChIKey of tert-butyl 3-[3-[1-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexanoyl]piperidin-4-yl]pyrazol-4-yl]quinoxalin-5-yl]piperidine-1-carboxylate?

The InChIKey is LILDINCQAOAQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53N9O7/c1-45(2,3)61-44(60)52-20-8-9-28(26-52)32-10-7-11-35-40(32)49-36(25-47-35)29-24-48-53(27-29)31-17-21-51(22-18-31)39(56)12-5-4-6-19-46-30-13-14-33-34(23-30)43(59)54(42(33)58)37-15-16-38(55)50-41(37)57/h7,10-11,13-14,23-25,27-28,31,37,46H,4-6,8-9,12,15-22,26H2,1-3H3,(H,50,55,57).

What are the key properties of tert-butyl 3-[3-[1-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexanoyl]piperidin-4-yl]pyrazol-4-yl]quinoxalin-5-yl]piperidine-1-carboxylate?

tert-butyl 3-[3-[1-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexanoyl]piperidin-4-yl]pyrazol-4-yl]quinoxalin-5-yl]piperidine-1-carboxylate has a molecular weight of 831.98 g/mol, XLogP of 5.84, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-[1-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexanoyl]piperidin-4-yl]pyrazol-4-yl]quinoxalin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 169092596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).