tert-butyl 3-[6,8-difluoro-2-[[1-[(4-methoxycarbonylpiperidin-1-yl)methyl]cyclopropyl]methoxy]-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C54H71F2N5O7Si — CID 170926118

About tert-butyl 3-[6,8-difluoro-2-[[1-[(4-methoxycarbonylpiperidin-1-yl)methyl]cyclopropyl]methoxy]-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[6,8-difluoro-2-[[1-[(4-methoxycarbonylpiperidin-1-yl)methyl]cyclopropyl]methoxy]-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 170926118) has the molecular formula C54H71F2N5O7Si and a molecular weight of 968.27 g/mol. Its IUPAC name is tert-butyl 3-[6,8-difluoro-2-[[1-[(4-methoxycarbonylpiperidin-1-yl)methyl]cyclopropyl]methoxy]-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[6,8-difluoro-2-[[1-[(4-methoxycarbonylpiperidin-1-yl)methyl]cyclopropyl]methoxy]-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 170926118
• Molecular Formula: C54H71F2N5O7Si
• Molecular Weight: 968.27 g/mol
• Exact Mass: 967.51
• IUPAC Name: tert-butyl 3-[6,8-difluoro-2-[[1-[(4-methoxycarbonylpiperidin-1-yl)methyl]cyclopropyl]methoxy]-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: COCOc1cc(-c2c(F)cc3c(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)nc(OCC4(CN5CCC(C(=O)OC)CC5)CC4)nc3c2F)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)cccc2c1
• InChI: InChI=1S/C54H71F2N5O7Si/c1-33(2)69(34(3)4,35(5)6)24-19-36-13-12-14-38-25-41(67-32-64-10)26-42(45(36)38)46-44(55)27-43-48(47(46)56)57-51(66-31-54(20-21-54)30-59-22-17-37(18-23-59)50(62)65-11)58-49(43)60-28-39-15-16-40(29-60)61(39)52(63)68-53(7,8)9/h12-14,25-27,33-35,37,39-40H,15-18,20-23,28-32H2,1-11H3
• InChIKey: NTOMNROTBUINGS-UHFFFAOYSA-N
• XLogP: 10.91
• TPSA: 115.79 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	968.27
LogP ≤ 5	10.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 3-[6,8-difluoro-2-[[1-[(4-methoxycarbonylpiperidin-1-yl)methyl]cyclopropyl]methoxy]-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[6,8-difluoro-2-[[1-[(4-methoxycarbonylpiperidin-1-yl)methyl]cyclopropyl]methoxy]-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 170926118) is tert-butyl 3-[6,8-difluoro-2-[[1-[(4-methoxycarbonylpiperidin-1-yl)methyl]cyclopropyl]methoxy]-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[6,8-difluoro-2-[[1-[(4-methoxycarbonylpiperidin-1-yl)methyl]cyclopropyl]methoxy]-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[6,8-difluoro-2-[[1-[(4-methoxycarbonylpiperidin-1-yl)methyl]cyclopropyl]methoxy]-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is COCOc1cc(-c2c(F)cc3c(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)nc(OCC4(CN5CCC(C(=O)OC)CC5)CC4)nc3c2F)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)cccc2c1.

What is the InChIKey of tert-butyl 3-[6,8-difluoro-2-[[1-[(4-methoxycarbonylpiperidin-1-yl)methyl]cyclopropyl]methoxy]-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is NTOMNROTBUINGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H71F2N5O7Si/c1-33(2)69(34(3)4,35(5)6)24-19-36-13-12-14-38-25-41(67-32-64-10)26-42(45(36)38)46-44(55)27-43-48(47(46)56)57-51(66-31-54(20-21-54)30-59-22-17-37(18-23-59)50(62)65-11)58-49(43)60-28-39-15-16-40(29-60)61(39)52(63)68-53(7,8)9/h12-14,25-27,33-35,37,39-40H,15-18,20-23,28-32H2,1-11H3.

What are the key properties of tert-butyl 3-[6,8-difluoro-2-[[1-[(4-methoxycarbonylpiperidin-1-yl)methyl]cyclopropyl]methoxy]-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[6,8-difluoro-2-[[1-[(4-methoxycarbonylpiperidin-1-yl)methyl]cyclopropyl]methoxy]-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 968.27 g/mol, XLogP of 10.91, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[6,8-difluoro-2-[[1-[(4-methoxycarbonylpiperidin-1-yl)methyl]cyclopropyl]methoxy]-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 170926118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).