[(4aS,7R,7aS)-1-benzyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-7-yl]methoxy-tert-butyl-diphenylsilane

C32H39NOSi — CID 72722960

About [(4aS,7R,7aS)-1-benzyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-7-yl]methoxy-tert-butyl-diphenylsilane

[(4aS,7R,7aS)-1-benzyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-7-yl]methoxy-tert-butyl-diphenylsilane (PubChem CID 72722960) has the molecular formula C32H39NOSi and a molecular weight of 481.76 g/mol. Its IUPAC name is [(4aS,7R,7aS)-1-benzyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-7-yl]methoxy-tert-butyl-diphenylsilane.

Molecular Properties

• Compound Name: [(4aS,7R,7aS)-1-benzyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-7-yl]methoxy-tert-butyl-diphenylsilane
• PubChem CID: 72722960
• Molecular Formula: C32H39NOSi
• Molecular Weight: 481.76 g/mol
• Exact Mass: 481.28
• IUPAC Name: [(4aS,7R,7aS)-1-benzyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-7-yl]methoxy-tert-butyl-diphenylsilane
• SMILES: CC(C)(C)[Si](OC[C@@H]1C=C[C@@H]2CCCN(Cc3ccccc3)[C@@H]21)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C32H39NOSi/c1-32(2,3)35(29-17-9-5-10-18-29,30-19-11-6-12-20-30)34-25-28-22-21-27-16-13-23-33(31(27)28)24-26-14-7-4-8-15-26/h4-12,14-15,17-22,27-28,31H,13,16,23-25H2,1-3H3/t27-,28-,31-/m0/s1
• InChIKey: WJSSWJDCCSCDGF-QYDYLWNGSA-N
• XLogP: 6.03
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.76
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4aS,7R,7aS)-1-benzyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-7-yl]methoxy-tert-butyl-diphenylsilane?

The IUPAC name of [(4aS,7R,7aS)-1-benzyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-7-yl]methoxy-tert-butyl-diphenylsilane (CID 72722960) is [(4aS,7R,7aS)-1-benzyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-7-yl]methoxy-tert-butyl-diphenylsilane.

What is the SMILES notation for [(4aS,7R,7aS)-1-benzyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-7-yl]methoxy-tert-butyl-diphenylsilane?

The canonical SMILES for [(4aS,7R,7aS)-1-benzyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-7-yl]methoxy-tert-butyl-diphenylsilane is CC(C)(C)[Si](OC[C@@H]1C=C[C@@H]2CCCN(Cc3ccccc3)[C@@H]21)(c1ccccc1)c1ccccc1.

What is the InChIKey of [(4aS,7R,7aS)-1-benzyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-7-yl]methoxy-tert-butyl-diphenylsilane?

The InChIKey is WJSSWJDCCSCDGF-QYDYLWNGSA-N. The full InChI is InChI=1S/C32H39NOSi/c1-32(2,3)35(29-17-9-5-10-18-29,30-19-11-6-12-20-30)34-25-28-22-21-27-16-13-23-33(31(27)28)24-26-14-7-4-8-15-26/h4-12,14-15,17-22,27-28,31H,13,16,23-25H2,1-3H3/t27-,28-,31-/m0/s1.

What are the key properties of [(4aS,7R,7aS)-1-benzyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-7-yl]methoxy-tert-butyl-diphenylsilane?

[(4aS,7R,7aS)-1-benzyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-7-yl]methoxy-tert-butyl-diphenylsilane has a molecular weight of 481.76 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aS,7R,7aS)-1-benzyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-7-yl]methoxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 72722960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).