tert-butyl 7-[2-[4-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-1-yl]piperidin-1-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

C49H59N11O5 — CID 177362354

About tert-butyl 7-[2-[4-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-1-yl]piperidin-1-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

tert-butyl 7-[2-[4-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-1-yl]piperidin-1-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (PubChem CID 177362354) has the molecular formula C49H59N11O5 and a molecular weight of 882.08 g/mol. Its IUPAC name is tert-butyl 7-[2-[4-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-1-yl]piperidin-1-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[2-[4-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-1-yl]piperidin-1-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
• PubChem CID: 177362354
• Molecular Formula: C49H59N11O5
• Molecular Weight: 882.08 g/mol
• Exact Mass: 881.47
• IUPAC Name: tert-butyl 7-[2-[4-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-1-yl]piperidin-1-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
• SMILES: Cc1c(N2CCc3cnc(Nc4ccc(N5CCC(N6CCC(c7cccc8c(C9CCC(=O)NC9=O)nn(C)c78)CC6)CC5)cc4)nc3C2)cnc2c1N(C(=O)OC(C)(C)C)CCO2
• InChI: InChI=1S/C49H59N11O5/c1-30-40(28-50-46-43(30)60(25-26-64-46)48(63)65-49(2,3)4)59-22-17-32-27-51-47(53-39(32)29-59)52-33-9-11-34(12-10-33)58-23-18-35(19-24-58)57-20-15-31(16-21-57)36-7-6-8-37-42(55-56(5)44(36)37)38-13-14-41(61)54-45(38)62/h6-12,27-28,31,35,38H,13-26,29H2,1-5H3,(H,51,52,53)(H,54,61,62)
• InChIKey: LLYUSVNRDBGISZ-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 163.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.08
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-[4-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-1-yl]piperidin-1-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The IUPAC name of tert-butyl 7-[2-[4-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-1-yl]piperidin-1-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (CID 177362354) is tert-butyl 7-[2-[4-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-1-yl]piperidin-1-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-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-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-1-yl]piperidin-1-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The canonical SMILES for tert-butyl 7-[2-[4-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-1-yl]piperidin-1-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is Cc1c(N2CCc3cnc(Nc4ccc(N5CCC(N6CCC(c7cccc8c(C9CCC(=O)NC9=O)nn(C)c78)CC6)CC5)cc4)nc3C2)cnc2c1N(C(=O)OC(C)(C)C)CCO2.

What is the InChIKey of tert-butyl 7-[2-[4-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-1-yl]piperidin-1-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The InChIKey is LLYUSVNRDBGISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H59N11O5/c1-30-40(28-50-46-43(30)60(25-26-64-46)48(63)65-49(2,3)4)59-22-17-32-27-51-47(53-39(32)29-59)52-33-9-11-34(12-10-33)58-23-18-35(19-24-58)57-20-15-31(16-21-57)36-7-6-8-37-42(55-56(5)44(36)37)38-13-14-41(61)54-45(38)62/h6-12,27-28,31,35,38H,13-26,29H2,1-5H3,(H,51,52,53)(H,54,61,62).

What are the key properties of tert-butyl 7-[2-[4-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-1-yl]piperidin-1-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

tert-butyl 7-[2-[4-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-1-yl]piperidin-1-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate has a molecular weight of 882.08 g/mol, XLogP of 6.88, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[2-[4-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-1-yl]piperidin-1-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is sourced from PubChem (CID 177362354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).