tert-butyl 7-[2-[4-[1-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]azetidin-3-yl]anilino]quinazolin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

C47H52N8O5 — CID 177198262

About tert-butyl 7-[2-[4-[1-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]azetidin-3-yl]anilino]quinazolin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

tert-butyl 7-[2-[4-[1-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]azetidin-3-yl]anilino]quinazolin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (PubChem CID 177198262) has the molecular formula C47H52N8O5 and a molecular weight of 808.98 g/mol. Its IUPAC name is tert-butyl 7-[2-[4-[1-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]azetidin-3-yl]anilino]quinazolin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[2-[4-[1-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]azetidin-3-yl]anilino]quinazolin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
• PubChem CID: 177198262
• Molecular Formula: C47H52N8O5
• Molecular Weight: 808.98 g/mol
• Exact Mass: 808.41
• IUPAC Name: tert-butyl 7-[2-[4-[1-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]azetidin-3-yl]anilino]quinazolin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
• SMILES: Cc1c(-c2ccc3cnc(Nc4ccc(C5CN(CC6CCN(c7ccc(C8CCC(=O)NC8=O)cc7)CC6)C5)cc4)nc3c2)cnc2c1N(C(=O)OC(C)(C)C)CCO2
• InChI: InChI=1S/C47H52N8O5/c1-29-39(25-48-44-42(29)55(21-22-59-44)46(58)60-47(2,3)4)33-5-6-34-24-49-45(51-40(34)23-33)50-36-11-7-31(8-12-36)35-27-53(28-35)26-30-17-19-54(20-18-30)37-13-9-32(10-14-37)38-15-16-41(56)52-43(38)57/h5-14,23-25,30,35,38H,15-22,26-28H2,1-4H3,(H,49,50,51)(H,52,56,57)
• InChIKey: YTKXXYOFTQQXGC-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 142.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	808.98
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-[4-[1-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]azetidin-3-yl]anilino]quinazolin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The IUPAC name of tert-butyl 7-[2-[4-[1-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]azetidin-3-yl]anilino]quinazolin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (CID 177198262) is tert-butyl 7-[2-[4-[1-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]azetidin-3-yl]anilino]quinazolin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

What is the SMILES notation for tert-butyl 7-[2-[4-[1-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]azetidin-3-yl]anilino]quinazolin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The canonical SMILES for tert-butyl 7-[2-[4-[1-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]azetidin-3-yl]anilino]quinazolin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is Cc1c(-c2ccc3cnc(Nc4ccc(C5CN(CC6CCN(c7ccc(C8CCC(=O)NC8=O)cc7)CC6)C5)cc4)nc3c2)cnc2c1N(C(=O)OC(C)(C)C)CCO2.

What is the InChIKey of tert-butyl 7-[2-[4-[1-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]azetidin-3-yl]anilino]quinazolin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The InChIKey is YTKXXYOFTQQXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52N8O5/c1-29-39(25-48-44-42(29)55(21-22-59-44)46(58)60-47(2,3)4)33-5-6-34-24-49-45(51-40(34)23-33)50-36-11-7-31(8-12-36)35-27-53(28-35)26-30-17-19-54(20-18-30)37-13-9-32(10-14-37)38-15-16-41(56)52-43(38)57/h5-14,23-25,30,35,38H,15-22,26-28H2,1-4H3,(H,49,50,51)(H,52,56,57).

What are the key properties of tert-butyl 7-[2-[4-[1-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]azetidin-3-yl]anilino]quinazolin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

tert-butyl 7-[2-[4-[1-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]azetidin-3-yl]anilino]quinazolin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate has a molecular weight of 808.98 g/mol, XLogP of 7.71, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[2-[4-[1-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]azetidin-3-yl]anilino]quinazolin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is sourced from PubChem (CID 177198262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).