9H-fluoren-9-ylmethyl 3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C29H26N4O2 — CID 171965917

About 9H-fluoren-9-ylmethyl 3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

9H-fluoren-9-ylmethyl 3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 171965917) has the molecular formula C29H26N4O2 and a molecular weight of 462.55 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
• PubChem CID: 171965917
• Molecular Formula: C29H26N4O2
• Molecular Weight: 462.55 g/mol
• Exact Mass: 462.21
• IUPAC Name: 9H-fluoren-9-ylmethyl 3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
• SMILES: Cc1cc2ncc(C3=CC4CCC(C3)N4C(=O)OCC3c4ccccc4-c4ccccc43)cn2n1
• InChI: InChI=1S/C29H26N4O2/c1-18-12-28-30-15-20(16-32(28)31-18)19-13-21-10-11-22(14-19)33(21)29(34)35-17-27-25-8-4-2-6-23(25)24-7-3-5-9-26(24)27/h2-9,12-13,15-16,21-22,27H,10-11,14,17H2,1H3
• InChIKey: IYFSHQJCZMHEDD-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 59.73 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.55
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl 3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 171965917) is 9H-fluoren-9-ylmethyl 3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is Cc1cc2ncc(C3=CC4CCC(C3)N4C(=O)OCC3c4ccccc4-c4ccccc43)cn2n1.

What is the InChIKey of 9H-fluoren-9-ylmethyl 3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?

The InChIKey is IYFSHQJCZMHEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O2/c1-18-12-28-30-15-20(16-32(28)31-18)19-13-21-10-11-22(14-19)33(21)29(34)35-17-27-25-8-4-2-6-23(25)24-7-3-5-9-26(24)27/h2-9,12-13,15-16,21-22,27H,10-11,14,17H2,1H3.

What are the key properties of 9H-fluoren-9-ylmethyl 3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?

9H-fluoren-9-ylmethyl 3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 462.55 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl 3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 171965917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).