9H-fluoren-9-ylmethyl 3-(quinolin-8-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

C33H30N2O2 — CID 171965383

About 9H-fluoren-9-ylmethyl 3-(quinolin-8-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

9H-fluoren-9-ylmethyl 3-(quinolin-8-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171965383) has the molecular formula C33H30N2O2 and a molecular weight of 486.62 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-(quinolin-8-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 3-(quinolin-8-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
• PubChem CID: 171965383
• Molecular Formula: C33H30N2O2
• Molecular Weight: 486.62 g/mol
• Exact Mass: 486.23
• IUPAC Name: 9H-fluoren-9-ylmethyl 3-(quinolin-8-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
• SMILES: O=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(Cc3cccc4cccnc34)CC1CCC2
• InChI: InChI=1S/C33H30N2O2/c36-33(37-21-31-29-15-3-1-13-27(29)28-14-2-4-16-30(28)31)35-25-11-6-12-26(35)20-22(19-25)18-24-9-5-8-23-10-7-17-34-32(23)24/h1-5,7-10,13-17,19,25-26,31H,6,11-12,18,20-21H2
• InChIKey: QGTHGMUKNDULCQ-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 42.43 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.62
LogP ≤ 5	7.28
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-(quinolin-8-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl 3-(quinolin-8-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171965383) is 9H-fluoren-9-ylmethyl 3-(quinolin-8-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-(quinolin-8-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 3-(quinolin-8-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is O=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(Cc3cccc4cccnc34)CC1CCC2.

What is the InChIKey of 9H-fluoren-9-ylmethyl 3-(quinolin-8-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?

The InChIKey is QGTHGMUKNDULCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O2/c36-33(37-21-31-29-15-3-1-13-27(29)28-14-2-4-16-30(28)31)35-25-11-6-12-26(35)20-22(19-25)18-24-9-5-8-23-10-7-17-34-32(23)24/h1-5,7-10,13-17,19,25-26,31H,6,11-12,18,20-21H2.

What are the key properties of 9H-fluoren-9-ylmethyl 3-(quinolin-8-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?

9H-fluoren-9-ylmethyl 3-(quinolin-8-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 486.62 g/mol, XLogP of 7.28, 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-(quinolin-8-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171965383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).