9H-fluoren-9-ylmethyl 7-hydroxy-7-(6-methyl-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C28H28N2O4 — CID 171964543

About 9H-fluoren-9-ylmethyl 7-hydroxy-7-(6-methyl-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

9H-fluoren-9-ylmethyl 7-hydroxy-7-(6-methyl-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171964543) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 7-hydroxy-7-(6-methyl-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 7-hydroxy-7-(6-methyl-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
• PubChem CID: 171964543
• Molecular Formula: C28H28N2O4
• Molecular Weight: 456.54 g/mol
• Exact Mass: 456.20
• IUPAC Name: 9H-fluoren-9-ylmethyl 7-hydroxy-7-(6-methyl-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
• SMILES: Cc1ccc(C2(O)CC3COCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cn1
• InChI: InChI=1S/C28H28N2O4/c1-18-10-11-19(14-29-18)28(32)12-20-15-33-16-21(13-28)30(20)27(31)34-17-26-24-8-4-2-6-22(24)23-7-3-5-9-25(23)26/h2-11,14,20-21,26,32H,12-13,15-17H2,1H3
• InChIKey: INFAVTDQQYAOJB-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.54
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 7-hydroxy-7-(6-methyl-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl 7-hydroxy-7-(6-methyl-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171964543) is 9H-fluoren-9-ylmethyl 7-hydroxy-7-(6-methyl-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 7-hydroxy-7-(6-methyl-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 7-hydroxy-7-(6-methyl-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is Cc1ccc(C2(O)CC3COCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cn1.

What is the InChIKey of 9H-fluoren-9-ylmethyl 7-hydroxy-7-(6-methyl-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The InChIKey is INFAVTDQQYAOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-18-10-11-19(14-29-18)28(32)12-20-15-33-16-21(13-28)30(20)27(31)34-17-26-24-8-4-2-6-22(24)23-7-3-5-9-25(23)26/h2-11,14,20-21,26,32H,12-13,15-17H2,1H3.

What are the key properties of 9H-fluoren-9-ylmethyl 7-hydroxy-7-(6-methyl-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?

9H-fluoren-9-ylmethyl 7-hydroxy-7-(6-methyl-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 456.54 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl 7-hydroxy-7-(6-methyl-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171964543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).