9H-fluoren-9-ylmethyl 3-(pyridin-4-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

C29H28N2O2 — CID 171966953

About 9H-fluoren-9-ylmethyl 3-(pyridin-4-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

9H-fluoren-9-ylmethyl 3-(pyridin-4-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171966953) has the molecular formula C29H28N2O2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-(pyridin-4-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 3-(pyridin-4-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
• PubChem CID: 171966953
• Molecular Formula: C29H28N2O2
• Molecular Weight: 436.56 g/mol
• Exact Mass: 436.22
• IUPAC Name: 9H-fluoren-9-ylmethyl 3-(pyridin-4-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
• SMILES: O=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(Cc3ccncc3)CC1CCC2
• InChI: InChI=1S/C29H28N2O2/c32-29(33-19-28-26-10-3-1-8-24(26)25-9-2-4-11-27(25)28)31-22-6-5-7-23(31)18-21(17-22)16-20-12-14-30-15-13-20/h1-4,8-15,17,22-23,28H,5-7,16,18-19H2
• InChIKey: DXDLPPVOCVMEME-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 42.43 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.56
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-(pyridin-4-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl 3-(pyridin-4-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171966953) is 9H-fluoren-9-ylmethyl 3-(pyridin-4-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-(pyridin-4-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 3-(pyridin-4-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is O=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(Cc3ccncc3)CC1CCC2.

What is the InChIKey of 9H-fluoren-9-ylmethyl 3-(pyridin-4-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?

The InChIKey is DXDLPPVOCVMEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O2/c32-29(33-19-28-26-10-3-1-8-24(26)25-9-2-4-11-27(25)28)31-22-6-5-7-23(31)18-21(17-22)16-20-12-14-30-15-13-20/h1-4,8-15,17,22-23,28H,5-7,16,18-19H2.

What are the key properties of 9H-fluoren-9-ylmethyl 3-(pyridin-4-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?

9H-fluoren-9-ylmethyl 3-(pyridin-4-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 436.56 g/mol, XLogP of 6.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl 3-(pyridin-4-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171966953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).