tert-butyl (2S)-2-(cyanomethyl)-4-[6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylate

C50H64F2N6O5Si — CID 174057756

About tert-butyl (2S)-2-(cyanomethyl)-4-[6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylate

tert-butyl (2S)-2-(cyanomethyl)-4-[6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 174057756) has the molecular formula C50H64F2N6O5Si and a molecular weight of 895.18 g/mol. Its IUPAC name is tert-butyl (2S)-2-(cyanomethyl)-4-[6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-(cyanomethyl)-4-[6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylate
• PubChem CID: 174057756
• Molecular Formula: C50H64F2N6O5Si
• Molecular Weight: 895.18 g/mol
• Exact Mass: 894.47
• IUPAC Name: tert-butyl (2S)-2-(cyanomethyl)-4-[6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylate
• SMILES: COCOc1cc(-c2c(F)cc3c(N4CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C4)nc(OCC45CCCN4CCC5)nc3c2F)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)cccc2c1
• InChI: InChI=1S/C50H64F2N6O5Si/c1-32(2)64(33(3)4,34(5)6)25-17-35-14-11-15-36-26-38(62-31-60-10)27-39(42(35)36)43-41(51)28-40-45(44(43)52)54-47(61-30-50-18-12-21-57(50)22-13-19-50)55-46(40)56-23-24-58(37(29-56)16-20-53)48(59)63-49(7,8)9/h11,14-15,26-28,32-34,37H,12-13,16,18-19,21-24,29-31H2,1-10H3/t37-/m0/s1
• InChIKey: YMSYXEWSWIYGKT-QNGWXLTQSA-N
• XLogP: 10.63
• TPSA: 113.28 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.18
LogP ≤ 5	10.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(cyanomethyl)-4-[6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-(cyanomethyl)-4-[6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylate (CID 174057756) is tert-butyl (2S)-2-(cyanomethyl)-4-[6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-(cyanomethyl)-4-[6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-(cyanomethyl)-4-[6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylate is COCOc1cc(-c2c(F)cc3c(N4CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C4)nc(OCC45CCCN4CCC5)nc3c2F)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)cccc2c1.

What is the InChIKey of tert-butyl (2S)-2-(cyanomethyl)-4-[6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylate?

The InChIKey is YMSYXEWSWIYGKT-QNGWXLTQSA-N. The full InChI is InChI=1S/C50H64F2N6O5Si/c1-32(2)64(33(3)4,34(5)6)25-17-35-14-11-15-36-26-38(62-31-60-10)27-39(42(35)36)43-41(51)28-40-45(44(43)52)54-47(61-30-50-18-12-21-57(50)22-13-19-50)55-46(40)56-23-24-58(37(29-56)16-20-53)48(59)63-49(7,8)9/h11,14-15,26-28,32-34,37H,12-13,16,18-19,21-24,29-31H2,1-10H3/t37-/m0/s1.

What are the key properties of tert-butyl (2S)-2-(cyanomethyl)-4-[6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylate?

tert-butyl (2S)-2-(cyanomethyl)-4-[6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 895.18 g/mol, XLogP of 10.63, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-(cyanomethyl)-4-[6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 174057756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).