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

C45H52Br2ClN7O6 — CID 174220338

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

tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[2-(2,6-dibromo-4-formylphenoxy)ethoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (PubChem CID 174220338) has the molecular formula C45H52Br2ClN7O6 and a molecular weight of 982.21 g/mol. Its IUPAC name is tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[2-(2,6-dibromo-4-formylphenoxy)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 4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[2-(2,6-dibromo-4-formylphenoxy)ethoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
• PubChem CID: 174220338
• Molecular Formula: C45H52Br2ClN7O6
• Molecular Weight: 982.21 g/mol
• Exact Mass: 979.20
• IUPAC Name: tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[2-(2,6-dibromo-4-formylphenoxy)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(OC[C@@H]3CCCN3CCCOCCOc3c(Br)cc(C=O)cc3Br)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1CC#N
• InChI: InChI=1S/C45H52Br2ClN7O6/c1-45(2,3)61-44(57)55-20-19-54(26-32(55)13-15-49)42-34-14-18-53(39-12-5-9-31-8-4-11-37(48)40(31)39)27-38(34)50-43(51-42)60-29-33-10-6-16-52(33)17-7-21-58-22-23-59-41-35(46)24-30(28-56)25-36(41)47/h4-5,8-9,11-12,24-25,28,32-33H,6-7,10,13-14,16-23,26-27,29H2,1-3H3/t32?,33-/m0/s1
• InChIKey: BUWBHHXYNWNPAB-OBOZPERJSA-N
• XLogP: 8.85
• TPSA: 133.59 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.21
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[2-(2,6-dibromo-4-formylphenoxy)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 4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[2-(2,6-dibromo-4-formylphenoxy)ethoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (CID 174220338) is tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[2-(2,6-dibromo-4-formylphenoxy)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 4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[2-(2,6-dibromo-4-formylphenoxy)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 4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[2-(2,6-dibromo-4-formylphenoxy)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(OC[C@@H]3CCCN3CCCOCCOc3c(Br)cc(C=O)cc3Br)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1CC#N.

What is the InChIKey of tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[2-(2,6-dibromo-4-formylphenoxy)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 BUWBHHXYNWNPAB-OBOZPERJSA-N. The full InChI is InChI=1S/C45H52Br2ClN7O6/c1-45(2,3)61-44(57)55-20-19-54(26-32(55)13-15-49)42-34-14-18-53(39-12-5-9-31-8-4-11-37(48)40(31)39)27-38(34)50-43(51-42)60-29-33-10-6-16-52(33)17-7-21-58-22-23-59-41-35(46)24-30(28-56)25-36(41)47/h4-5,8-9,11-12,24-25,28,32-33H,6-7,10,13-14,16-23,26-27,29H2,1-3H3/t32?,33-/m0/s1.

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

tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[2-(2,6-dibromo-4-formylphenoxy)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 982.21 g/mol, XLogP of 8.85, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[2-(2,6-dibromo-4-formylphenoxy)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 174220338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).