N-[9-[(6aR,8R,9aS)-9-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxy-N-(4-methoxybenzoyl)benzamide

C39H51N5O8Si2 — CID 159969530

About N-[9-[(6aR,8R,9aS)-9-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxy-N-(4-methoxybenzoyl)benzamide

N-[9-[(6aR,8R,9aS)-9-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxy-N-(4-methoxybenzoyl)benzamide (PubChem CID 159969530) has the molecular formula C39H51N5O8Si2 and a molecular weight of 774.04 g/mol. Its IUPAC name is N-[9-[(6aR,8R,9aS)-9-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxy-N-(4-methoxybenzoyl)benzamide.

Molecular Properties

• Compound Name: N-[9-[(6aR,8R,9aS)-9-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxy-N-(4-methoxybenzoyl)benzamide
• PubChem CID: 159969530
• Molecular Formula: C39H51N5O8Si2
• Molecular Weight: 774.04 g/mol
• Exact Mass: 773.33
• IUPAC Name: N-[9-[(6aR,8R,9aS)-9-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxy-N-(4-methoxybenzoyl)benzamide
• SMILES: C=C1[C@H](n2cnc3c(N(C(=O)c4ccc(OC)cc4)C(=O)c4ccc(OC)cc4)ncnc32)O[C@@H]2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]12
• InChI: InChI=1S/C39H51N5O8Si2/c1-23(2)53(24(3)4)49-20-32-34(51-54(52-53,25(5)6)26(7)8)27(9)39(50-32)43-22-42-33-35(43)40-21-41-36(33)44(37(45)28-12-16-30(47-10)17-13-28)38(46)29-14-18-31(48-11)19-15-29/h12-19,21-26,32,34,39H,9,20H2,1-8,10-11H3/t32-,34+,39-/m1/s1
• InChIKey: VWONUTLWENFXBI-XWEDWAHTSA-N
• XLogP: 7.74
• TPSA: 136.36 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.04
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[9-[(6aR,8R,9aS)-9-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxy-N-(4-methoxybenzoyl)benzamide?

The IUPAC name of N-[9-[(6aR,8R,9aS)-9-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxy-N-(4-methoxybenzoyl)benzamide (CID 159969530) is N-[9-[(6aR,8R,9aS)-9-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxy-N-(4-methoxybenzoyl)benzamide.

What is the SMILES notation for N-[9-[(6aR,8R,9aS)-9-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxy-N-(4-methoxybenzoyl)benzamide?

The canonical SMILES for N-[9-[(6aR,8R,9aS)-9-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxy-N-(4-methoxybenzoyl)benzamide is C=C1[C@H](n2cnc3c(N(C(=O)c4ccc(OC)cc4)C(=O)c4ccc(OC)cc4)ncnc32)O[C@@H]2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]12.

What is the InChIKey of N-[9-[(6aR,8R,9aS)-9-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxy-N-(4-methoxybenzoyl)benzamide?

The InChIKey is VWONUTLWENFXBI-XWEDWAHTSA-N. The full InChI is InChI=1S/C39H51N5O8Si2/c1-23(2)53(24(3)4)49-20-32-34(51-54(52-53,25(5)6)26(7)8)27(9)39(50-32)43-22-42-33-35(43)40-21-41-36(33)44(37(45)28-12-16-30(47-10)17-13-28)38(46)29-14-18-31(48-11)19-15-29/h12-19,21-26,32,34,39H,9,20H2,1-8,10-11H3/t32-,34+,39-/m1/s1.

What are the key properties of N-[9-[(6aR,8R,9aS)-9-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxy-N-(4-methoxybenzoyl)benzamide?

N-[9-[(6aR,8R,9aS)-9-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxy-N-(4-methoxybenzoyl)benzamide has a molecular weight of 774.04 g/mol, XLogP of 7.74, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(6aR,8R,9aS)-9-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxy-N-(4-methoxybenzoyl)benzamide is sourced from PubChem (CID 159969530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).