(3R)-1-[2-[[(3R,8R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[8-ethyl-7-fluoro-3-tri(propan-2-yl)silyloxynaphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol

C59H77F2N5O4Si2 — CID 164535028

About (3R)-1-[2-[[(3R,8R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[8-ethyl-7-fluoro-3-tri(propan-2-yl)silyloxynaphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol

(3R)-1-[2-[[(3R,8R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[8-ethyl-7-fluoro-3-tri(propan-2-yl)silyloxynaphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol (PubChem CID 164535028) has the molecular formula C59H77F2N5O4Si2 and a molecular weight of 1014.46 g/mol. Its IUPAC name is (3R)-1-[2-[[(3R,8R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[8-ethyl-7-fluoro-3-tri(propan-2-yl)silyloxynaphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol.

Molecular Properties

• Compound Name: (3R)-1-[2-[[(3R,8R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[8-ethyl-7-fluoro-3-tri(propan-2-yl)silyloxynaphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
• PubChem CID: 164535028
• Molecular Formula: C59H77F2N5O4Si2
• Molecular Weight: 1014.46 g/mol
• Exact Mass: 1013.55
• IUPAC Name: (3R)-1-[2-[[(3R,8R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[8-ethyl-7-fluoro-3-tri(propan-2-yl)silyloxynaphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
• SMILES: CCc1c(F)ccc2cc(O[Si](C(C)C)(C(C)C)C(C)C)cc(-c3ncc4c(N5CCC[C@@](C)(O)C5)nc(OC[C@]56CCCN5[C@@H](CO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)CC6)nc4c3F)c12
• InChI: InChI=1S/C59H77F2N5O4Si2/c1-12-47-50(60)26-25-42-33-44(70-71(39(2)3,40(4)5)41(6)7)34-48(51(42)47)53-52(61)54-49(35-62-53)55(65-31-19-28-58(11,67)37-65)64-56(63-54)68-38-59-29-20-32-66(59)43(27-30-59)36-69-72(57(8,9)10,45-21-15-13-16-22-45)46-23-17-14-18-24-46/h13-18,21-26,33-35,39-41,43,67H,12,19-20,27-32,36-38H2,1-11H3/t43-,58-,59-/m1/s1
• InChIKey: BNVUTILROKLQQY-YOGQVPJOSA-N
• XLogP: 12.54
• TPSA: 93.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1014.46
LogP ≤ 5	12.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[[(3R,8R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[8-ethyl-7-fluoro-3-tri(propan-2-yl)silyloxynaphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?

The IUPAC name of (3R)-1-[2-[[(3R,8R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[8-ethyl-7-fluoro-3-tri(propan-2-yl)silyloxynaphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol (CID 164535028) is (3R)-1-[2-[[(3R,8R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[8-ethyl-7-fluoro-3-tri(propan-2-yl)silyloxynaphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol.

What is the SMILES notation for (3R)-1-[2-[[(3R,8R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[8-ethyl-7-fluoro-3-tri(propan-2-yl)silyloxynaphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?

The canonical SMILES for (3R)-1-[2-[[(3R,8R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[8-ethyl-7-fluoro-3-tri(propan-2-yl)silyloxynaphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol is CCc1c(F)ccc2cc(O[Si](C(C)C)(C(C)C)C(C)C)cc(-c3ncc4c(N5CCC[C@@](C)(O)C5)nc(OC[C@]56CCCN5[C@@H](CO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)CC6)nc4c3F)c12.

What is the InChIKey of (3R)-1-[2-[[(3R,8R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[8-ethyl-7-fluoro-3-tri(propan-2-yl)silyloxynaphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?

The InChIKey is BNVUTILROKLQQY-YOGQVPJOSA-N. The full InChI is InChI=1S/C59H77F2N5O4Si2/c1-12-47-50(60)26-25-42-33-44(70-71(39(2)3,40(4)5)41(6)7)34-48(51(42)47)53-52(61)54-49(35-62-53)55(65-31-19-28-58(11,67)37-65)64-56(63-54)68-38-59-29-20-32-66(59)43(27-30-59)36-69-72(57(8,9)10,45-21-15-13-16-22-45)46-23-17-14-18-24-46/h13-18,21-26,33-35,39-41,43,67H,12,19-20,27-32,36-38H2,1-11H3/t43-,58-,59-/m1/s1.

What are the key properties of (3R)-1-[2-[[(3R,8R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[8-ethyl-7-fluoro-3-tri(propan-2-yl)silyloxynaphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?

(3R)-1-[2-[[(3R,8R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[8-ethyl-7-fluoro-3-tri(propan-2-yl)silyloxynaphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol has a molecular weight of 1014.46 g/mol, XLogP of 12.54, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[2-[[(3R,8R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[8-ethyl-7-fluoro-3-tri(propan-2-yl)silyloxynaphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol is sourced from PubChem (CID 164535028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).