tert-butyl 7-[2-[4-[[4-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazine-1-carbonyl]pyrimidin-2-yl]piperazin-1-yl]methyl]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

C53H58N14O8 — CID 177361967

About tert-butyl 7-[2-[4-[[4-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazine-1-carbonyl]pyrimidin-2-yl]piperazin-1-yl]methyl]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-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazine-1-carbonyl]pyrimidin-2-yl]piperazin-1-yl]methyl]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 177361967) has the molecular formula C53H58N14O8 and a molecular weight of 1019.14 g/mol. Its IUPAC name is tert-butyl 7-[2-[4-[[4-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazine-1-carbonyl]pyrimidin-2-yl]piperazin-1-yl]methyl]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-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazine-1-carbonyl]pyrimidin-2-yl]piperazin-1-yl]methyl]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: 177361967
• Molecular Formula: C53H58N14O8
• Molecular Weight: 1019.14 g/mol
• Exact Mass: 1018.46
• IUPAC Name: tert-butyl 7-[2-[4-[[4-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazine-1-carbonyl]pyrimidin-2-yl]piperazin-1-yl]methyl]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(CN5CCN(c6ncc(C(=O)N7CCN(c8ccc9c(c8)C(=O)N(C8CCC(=O)NC8=O)C9=O)CC7)cn6)CC5)cc4)nc3C2)cnc2c1N(C(=O)OC(C)(C)C)CCO2
• InChI: InChI=1S/C53H58N14O8/c1-32-42(29-54-46-44(32)66(23-24-74-46)52(73)75-53(2,3)4)65-14-13-34-26-55-50(59-40(34)31-65)58-36-7-5-33(6-8-36)30-61-15-17-64(18-16-61)51-56-27-35(28-57-51)47(70)63-21-19-62(20-22-63)37-9-10-38-39(25-37)49(72)67(48(38)71)41-11-12-43(68)60-45(41)69/h5-10,25-29,41H,11-24,30-31H2,1-4H3,(H,55,58,59)(H,60,68,69)
• InChIKey: ALPIBOKTJQVXEI-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 232.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1019.14
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

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-[[4-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazine-1-carbonyl]pyrimidin-2-yl]piperazin-1-yl]methyl]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-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazine-1-carbonyl]pyrimidin-2-yl]piperazin-1-yl]methyl]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 177361967) is tert-butyl 7-[2-[4-[[4-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazine-1-carbonyl]pyrimidin-2-yl]piperazin-1-yl]methyl]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-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazine-1-carbonyl]pyrimidin-2-yl]piperazin-1-yl]methyl]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-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazine-1-carbonyl]pyrimidin-2-yl]piperazin-1-yl]methyl]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(CN5CCN(c6ncc(C(=O)N7CCN(c8ccc9c(c8)C(=O)N(C8CCC(=O)NC8=O)C9=O)CC7)cn6)CC5)cc4)nc3C2)cnc2c1N(C(=O)OC(C)(C)C)CCO2.

What is the InChIKey of tert-butyl 7-[2-[4-[[4-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazine-1-carbonyl]pyrimidin-2-yl]piperazin-1-yl]methyl]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 ALPIBOKTJQVXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H58N14O8/c1-32-42(29-54-46-44(32)66(23-24-74-46)52(73)75-53(2,3)4)65-14-13-34-26-55-50(59-40(34)31-65)58-36-7-5-33(6-8-36)30-61-15-17-64(18-16-61)51-56-27-35(28-57-51)47(70)63-21-19-62(20-22-63)37-9-10-38-39(25-37)49(72)67(48(38)71)41-11-12-43(68)60-45(41)69/h5-10,25-29,41H,11-24,30-31H2,1-4H3,(H,55,58,59)(H,60,68,69).

What are the key properties of tert-butyl 7-[2-[4-[[4-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazine-1-carbonyl]pyrimidin-2-yl]piperazin-1-yl]methyl]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-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazine-1-carbonyl]pyrimidin-2-yl]piperazin-1-yl]methyl]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 1019.14 g/mol, XLogP of 4.10, 9 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[2-[4-[[4-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazine-1-carbonyl]pyrimidin-2-yl]piperazin-1-yl]methyl]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 177361967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).