tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[3-[2-[2-[2-[2,6-dibromo-4-[(Z)-(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]ethoxy]ethoxy]ethoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate

C57H64Br2ClIN8O8 — CID 171403166

About tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[3-[2-[2-[2-[2,6-dibromo-4-[(Z)-(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]ethoxy]ethoxy]ethoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate

tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[3-[2-[2-[2-[2,6-dibromo-4-[(Z)-(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]ethoxy]ethoxy]ethoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (PubChem CID 171403166) has the molecular formula C57H64Br2ClIN8O8 and a molecular weight of 1311.35 g/mol. Its IUPAC name is tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[3-[2-[2-[2-[2,6-dibromo-4-[(Z)-(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]ethoxy]ethoxy]ethoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[3-[2-[2-[2-[2,6-dibromo-4-[(Z)-(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]ethoxy]ethoxy]ethoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
• PubChem CID: 171403166
• Molecular Formula: C57H64Br2ClIN8O8
• Molecular Weight: 1311.35 g/mol
• Exact Mass: 1308.19
• IUPAC Name: tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[3-[2-[2-[2-[2,6-dibromo-4-[(Z)-(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]ethoxy]ethoxy]ethoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2nc(OCC3CCCN3CCCOCCOCCOCCOc3c(Br)cc(/C=C4\C(=O)Nc5ccc(I)cc54)cc3Br)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C57H64Br2ClIN8O8/c1-57(2,3)77-56(71)69-22-21-68(34-40(69)15-17-62)53-42-16-20-67(50-12-5-9-38-8-4-11-47(60)51(38)50)35-49(42)64-55(65-53)76-36-41-10-6-18-66(41)19-7-23-72-24-25-73-26-27-74-28-29-75-52-45(58)31-37(32-46(52)59)30-44-43-33-39(61)13-14-48(43)63-54(44)70/h4-5,8-9,11-14,30-33,40-41H,6-7,10,15-16,18-29,34-36H2,1-3H3,(H,63,70)/b44-30-/t40-,41?/m0/s1
• InChIKey: MHQMYUIJVCNLQF-IFGQHMEJSA-N
• XLogP: 11.17
• TPSA: 164.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1311.35
LogP ≤ 5	11.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[3-[2-[2-[2-[2,6-dibromo-4-[(Z)-(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]ethoxy]ethoxy]ethoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[3-[2-[2-[2-[2,6-dibromo-4-[(Z)-(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]ethoxy]ethoxy]ethoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (CID 171403166) is tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[3-[2-[2-[2-[2,6-dibromo-4-[(Z)-(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]ethoxy]ethoxy]ethoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[3-[2-[2-[2-[2,6-dibromo-4-[(Z)-(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]ethoxy]ethoxy]ethoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[3-[2-[2-[2-[2,6-dibromo-4-[(Z)-(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]ethoxy]ethoxy]ethoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(OCC3CCCN3CCCOCCOCCOCCOc3c(Br)cc(/C=C4\C(=O)Nc5ccc(I)cc54)cc3Br)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N.

What is the InChIKey of tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[3-[2-[2-[2-[2,6-dibromo-4-[(Z)-(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]ethoxy]ethoxy]ethoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

The InChIKey is MHQMYUIJVCNLQF-IFGQHMEJSA-N. The full InChI is InChI=1S/C57H64Br2ClIN8O8/c1-57(2,3)77-56(71)69-22-21-68(34-40(69)15-17-62)53-42-16-20-67(50-12-5-9-38-8-4-11-47(60)51(38)50)35-49(42)64-55(65-53)76-36-41-10-6-18-66(41)19-7-23-72-24-25-73-26-27-74-28-29-75-52-45(58)31-37(32-46(52)59)30-44-43-33-39(61)13-14-48(43)63-54(44)70/h4-5,8-9,11-14,30-33,40-41H,6-7,10,15-16,18-29,34-36H2,1-3H3,(H,63,70)/b44-30-/t40-,41?/m0/s1.

What are the key properties of tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[3-[2-[2-[2-[2,6-dibromo-4-[(Z)-(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]ethoxy]ethoxy]ethoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[3-[2-[2-[2-[2,6-dibromo-4-[(Z)-(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]ethoxy]ethoxy]ethoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate has a molecular weight of 1311.35 g/mol, XLogP of 11.17, 21 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[3-[2-[2-[2-[2,6-dibromo-4-[(Z)-(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]ethoxy]ethoxy]ethoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 171403166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).