tert-butyl 7-[2-[4-[2-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynyl]-2,7-diazaspiro[3.5]nonan-7-yl]anilino]quinazolin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

C48H50N8O5 — CID 177198295

About tert-butyl 7-[2-[4-[2-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynyl]-2,7-diazaspiro[3.5]nonan-7-yl]anilino]quinazolin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

tert-butyl 7-[2-[4-[2-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynyl]-2,7-diazaspiro[3.5]nonan-7-yl]anilino]quinazolin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (PubChem CID 177198295) has the molecular formula C48H50N8O5 and a molecular weight of 818.98 g/mol. Its IUPAC name is tert-butyl 7-[2-[4-[2-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynyl]-2,7-diazaspiro[3.5]nonan-7-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-[2-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynyl]-2,7-diazaspiro[3.5]nonan-7-yl]anilino]quinazolin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
• PubChem CID: 177198295
• Molecular Formula: C48H50N8O5
• Molecular Weight: 818.98 g/mol
• Exact Mass: 818.39
• IUPAC Name: tert-butyl 7-[2-[4-[2-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynyl]-2,7-diazaspiro[3.5]nonan-7-yl]anilino]quinazolin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
• SMILES: Cc1c(-c2ccc3cnc(Nc4ccc(N5CCC6(CC5)CN(CC#Cc5ccc(C7CCC(=O)NC7=O)cc5)C6)cc4)nc3c2)cnc2c1N(C(=O)OC(C)(C)C)CCO2
• InChI: InChI=1S/C48H50N8O5/c1-31-39(28-49-44-42(31)56(24-25-60-44)46(59)61-47(2,3)4)34-11-12-35-27-50-45(52-40(35)26-34)51-36-13-15-37(16-14-36)55-22-19-48(20-23-55)29-54(30-48)21-5-6-32-7-9-33(10-8-32)38-17-18-41(57)53-43(38)58/h7-16,26-28,38H,17-25,29-30H2,1-4H3,(H,50,51,52)(H,53,57,58)
• InChIKey: KCIGSSXBDWRVAO-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 142.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	818.98
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-[4-[2-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynyl]-2,7-diazaspiro[3.5]nonan-7-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-[2-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynyl]-2,7-diazaspiro[3.5]nonan-7-yl]anilino]quinazolin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (CID 177198295) is tert-butyl 7-[2-[4-[2-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynyl]-2,7-diazaspiro[3.5]nonan-7-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-[2-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynyl]-2,7-diazaspiro[3.5]nonan-7-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-[2-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynyl]-2,7-diazaspiro[3.5]nonan-7-yl]anilino]quinazolin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is Cc1c(-c2ccc3cnc(Nc4ccc(N5CCC6(CC5)CN(CC#Cc5ccc(C7CCC(=O)NC7=O)cc5)C6)cc4)nc3c2)cnc2c1N(C(=O)OC(C)(C)C)CCO2.

What is the InChIKey of tert-butyl 7-[2-[4-[2-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynyl]-2,7-diazaspiro[3.5]nonan-7-yl]anilino]quinazolin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The InChIKey is KCIGSSXBDWRVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50N8O5/c1-31-39(28-49-44-42(31)56(24-25-60-44)46(59)61-47(2,3)4)34-11-12-35-27-50-45(52-40(35)26-34)51-36-13-15-37(16-14-36)55-22-19-48(20-23-55)29-54(30-48)21-5-6-32-7-9-33(10-8-32)38-17-18-41(57)53-43(38)58/h7-16,26-28,38H,17-25,29-30H2,1-4H3,(H,50,51,52)(H,53,57,58).

What are the key properties of tert-butyl 7-[2-[4-[2-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynyl]-2,7-diazaspiro[3.5]nonan-7-yl]anilino]quinazolin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

tert-butyl 7-[2-[4-[2-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynyl]-2,7-diazaspiro[3.5]nonan-7-yl]anilino]quinazolin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate has a molecular weight of 818.98 g/mol, XLogP of 7.35, 6 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-[2-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynyl]-2,7-diazaspiro[3.5]nonan-7-yl]anilino]quinazolin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is sourced from PubChem (CID 177198295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).