tert-butyl 7-[2-[4-[2-[4-[1-[3-(2,6-dioxopiperidin-3-yl)phenyl]azetidin-3-yl]piperazin-1-yl]-2-oxoethyl]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

C46H54N10O6 — CID 177364430

About tert-butyl 7-[2-[4-[2-[4-[1-[3-(2,6-dioxopiperidin-3-yl)phenyl]azetidin-3-yl]piperazin-1-yl]-2-oxoethyl]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-[2-[4-[1-[3-(2,6-dioxopiperidin-3-yl)phenyl]azetidin-3-yl]piperazin-1-yl]-2-oxoethyl]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 177364430) has the molecular formula C46H54N10O6 and a molecular weight of 843.00 g/mol. Its IUPAC name is tert-butyl 7-[2-[4-[2-[4-[1-[3-(2,6-dioxopiperidin-3-yl)phenyl]azetidin-3-yl]piperazin-1-yl]-2-oxoethyl]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-[2-[4-[1-[3-(2,6-dioxopiperidin-3-yl)phenyl]azetidin-3-yl]piperazin-1-yl]-2-oxoethyl]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: 177364430
• Molecular Formula: C46H54N10O6
• Molecular Weight: 843.00 g/mol
• Exact Mass: 842.42
• IUPAC Name: tert-butyl 7-[2-[4-[2-[4-[1-[3-(2,6-dioxopiperidin-3-yl)phenyl]azetidin-3-yl]piperazin-1-yl]-2-oxoethyl]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(CC(=O)N5CCN(C6CN(c7cccc(C8CCC(=O)NC8=O)c7)C6)CC5)cc4)nc3C2)cnc2c1N(C(=O)OC(C)(C)C)CCO2
• InChI: InChI=1S/C46H54N10O6/c1-29-38(25-47-43-41(29)56(20-21-61-43)45(60)62-46(2,3)4)54-15-14-32-24-48-44(50-37(32)28-54)49-33-10-8-30(9-11-33)22-40(58)53-18-16-52(17-19-53)35-26-55(27-35)34-7-5-6-31(23-34)36-12-13-39(57)51-42(36)59/h5-11,23-25,35-36H,12-22,26-28H2,1-4H3,(H,48,49,50)(H,51,57,59)
• InChIKey: ABNNKLNNKUVFCW-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 165.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.00
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-[4-[2-[4-[1-[3-(2,6-dioxopiperidin-3-yl)phenyl]azetidin-3-yl]piperazin-1-yl]-2-oxoethyl]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-[2-[4-[1-[3-(2,6-dioxopiperidin-3-yl)phenyl]azetidin-3-yl]piperazin-1-yl]-2-oxoethyl]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 177364430) is tert-butyl 7-[2-[4-[2-[4-[1-[3-(2,6-dioxopiperidin-3-yl)phenyl]azetidin-3-yl]piperazin-1-yl]-2-oxoethyl]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-[2-[4-[1-[3-(2,6-dioxopiperidin-3-yl)phenyl]azetidin-3-yl]piperazin-1-yl]-2-oxoethyl]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-[2-[4-[1-[3-(2,6-dioxopiperidin-3-yl)phenyl]azetidin-3-yl]piperazin-1-yl]-2-oxoethyl]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(CC(=O)N5CCN(C6CN(c7cccc(C8CCC(=O)NC8=O)c7)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-[3-(2,6-dioxopiperidin-3-yl)phenyl]azetidin-3-yl]piperazin-1-yl]-2-oxoethyl]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 ABNNKLNNKUVFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54N10O6/c1-29-38(25-47-43-41(29)56(20-21-61-43)45(60)62-46(2,3)4)54-15-14-32-24-48-44(50-37(32)28-54)49-33-10-8-30(9-11-33)22-40(58)53-18-16-52(17-19-53)35-26-55(27-35)34-7-5-6-31(23-34)36-12-13-39(57)51-42(36)59/h5-11,23-25,35-36H,12-22,26-28H2,1-4H3,(H,48,49,50)(H,51,57,59).

What are the key properties of tert-butyl 7-[2-[4-[2-[4-[1-[3-(2,6-dioxopiperidin-3-yl)phenyl]azetidin-3-yl]piperazin-1-yl]-2-oxoethyl]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-[2-[4-[1-[3-(2,6-dioxopiperidin-3-yl)phenyl]azetidin-3-yl]piperazin-1-yl]-2-oxoethyl]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 843.00 g/mol, XLogP of 4.72, 8 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-[3-(2,6-dioxopiperidin-3-yl)phenyl]azetidin-3-yl]piperazin-1-yl]-2-oxoethyl]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 177364430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).