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

C47H56Br2ClN7O7 — CID 174220016

About tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[2-[2-(2,6-dibromo-4-formylphenoxy)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 4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[2-[2-(2,6-dibromo-4-formylphenoxy)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 174220016) has the molecular formula C47H56Br2ClN7O7 and a molecular weight of 1026.27 g/mol. Its IUPAC name is tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[2-[2-(2,6-dibromo-4-formylphenoxy)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 4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[2-[2-(2,6-dibromo-4-formylphenoxy)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: 174220016
• Molecular Formula: C47H56Br2ClN7O7
• Molecular Weight: 1026.27 g/mol
• Exact Mass: 1023.23
• IUPAC Name: tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[2-[2-(2,6-dibromo-4-formylphenoxy)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(OC[C@@H]3CCCN3CCCOCCOCCOc3c(Br)cc(C=O)cc3Br)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1CC#N
• InChI: InChI=1S/C47H56Br2ClN7O7/c1-47(2,3)64-46(59)57-20-19-56(28-34(57)13-15-51)44-36-14-18-55(41-12-5-9-33-8-4-11-39(50)42(33)41)29-40(36)52-45(53-44)63-31-35-10-6-16-54(35)17-7-21-60-22-23-61-24-25-62-43-37(48)26-32(30-58)27-38(43)49/h4-5,8-9,11-12,26-27,30,34-35H,6-7,10,13-14,16-25,28-29,31H2,1-3H3/t34?,35-/m0/s1
• InChIKey: YGPJZTYFNVFDHP-HTIIIDOHSA-N
• XLogP: 8.87
• TPSA: 142.82 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1026.27
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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-(2,6-dibromo-4-formylphenoxy)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 4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[2-[2-(2,6-dibromo-4-formylphenoxy)ethoxy]ethoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (CID 174220016) is tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[2-[2-(2,6-dibromo-4-formylphenoxy)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 4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[2-[2-(2,6-dibromo-4-formylphenoxy)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 4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[2-[2-(2,6-dibromo-4-formylphenoxy)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(OC[C@@H]3CCCN3CCCOCCOCCOc3c(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-(2,6-dibromo-4-formylphenoxy)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 YGPJZTYFNVFDHP-HTIIIDOHSA-N. The full InChI is InChI=1S/C47H56Br2ClN7O7/c1-47(2,3)64-46(59)57-20-19-56(28-34(57)13-15-51)44-36-14-18-55(41-12-5-9-33-8-4-11-39(50)42(33)41)29-40(36)52-45(53-44)63-31-35-10-6-16-54(35)17-7-21-60-22-23-61-24-25-62-43-37(48)26-32(30-58)27-38(43)49/h4-5,8-9,11-12,26-27,30,34-35H,6-7,10,13-14,16-25,28-29,31H2,1-3H3/t34?,35-/m0/s1.

What are the key properties of tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[2-[2-(2,6-dibromo-4-formylphenoxy)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 4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[2-[2-(2,6-dibromo-4-formylphenoxy)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 1026.27 g/mol, XLogP of 8.87, 18 rotatable bonds, 0 hydrogen bond donors, and 13 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-(2,6-dibromo-4-formylphenoxy)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 174220016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).