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

C47H51N9O6 — CID 177197738

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

tert-butyl 7-[2-[4-[2-[4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]azetidin-3-yl]piperazin-1-yl]acetyl]anilino]quinazolin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (PubChem CID 177197738) has the molecular formula C47H51N9O6 and a molecular weight of 837.98 g/mol. Its IUPAC name is tert-butyl 7-[2-[4-[2-[4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]azetidin-3-yl]piperazin-1-yl]acetyl]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-[2-[4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]azetidin-3-yl]piperazin-1-yl]acetyl]anilino]quinazolin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
• PubChem CID: 177197738
• Molecular Formula: C47H51N9O6
• Molecular Weight: 837.98 g/mol
• Exact Mass: 837.40
• IUPAC Name: tert-butyl 7-[2-[4-[2-[4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]azetidin-3-yl]piperazin-1-yl]acetyl]anilino]quinazolin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
• SMILES: Cc1c(-c2ccc3cnc(Nc4ccc(C(=O)CN5CCN(C6CN(c7ccc(C8CCC(=O)NC8=O)cc7)C6)CC5)cc4)nc3c2)cnc2c1N(C(=O)OC(C)(C)C)CCO2
• InChI: InChI=1S/C47H51N9O6/c1-29-38(25-48-44-42(29)56(21-22-61-44)46(60)62-47(2,3)4)32-5-6-33-24-49-45(51-39(33)23-32)50-34-11-7-31(8-12-34)40(57)28-53-17-19-54(20-18-53)36-26-55(27-36)35-13-9-30(10-14-35)37-15-16-41(58)52-43(37)59/h5-14,23-25,36-37H,15-22,26-28H2,1-4H3,(H,49,50,51)(H,52,58,59)
• InChIKey: MOHGCKPWXLFZGQ-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 162.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.98
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-[2-[4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]azetidin-3-yl]piperazin-1-yl]acetyl]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-[2-[4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]azetidin-3-yl]piperazin-1-yl]acetyl]anilino]quinazolin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (CID 177197738) is tert-butyl 7-[2-[4-[2-[4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]azetidin-3-yl]piperazin-1-yl]acetyl]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-[2-[4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]azetidin-3-yl]piperazin-1-yl]acetyl]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-[2-[4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]azetidin-3-yl]piperazin-1-yl]acetyl]anilino]quinazolin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is Cc1c(-c2ccc3cnc(Nc4ccc(C(=O)CN5CCN(C6CN(c7ccc(C8CCC(=O)NC8=O)cc7)C6)CC5)cc4)nc3c2)cnc2c1N(C(=O)OC(C)(C)C)CCO2.

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

The InChIKey is MOHGCKPWXLFZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H51N9O6/c1-29-38(25-48-44-42(29)56(21-22-61-44)46(60)62-47(2,3)4)32-5-6-33-24-49-45(51-39(33)23-32)50-34-11-7-31(8-12-34)40(57)28-53-17-19-54(20-18-53)36-26-55(27-36)35-13-9-30(10-14-35)37-15-16-41(58)52-43(37)59/h5-14,23-25,36-37H,15-22,26-28H2,1-4H3,(H,49,50,51)(H,52,58,59).

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

tert-butyl 7-[2-[4-[2-[4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]azetidin-3-yl]piperazin-1-yl]acetyl]anilino]quinazolin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate has a molecular weight of 837.98 g/mol, XLogP of 6.09, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[2-[4-[2-[4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]azetidin-3-yl]piperazin-1-yl]acetyl]anilino]quinazolin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is sourced from PubChem (CID 177197738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).