9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

C30H29N5O3 — CID 171962952

About 9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171962952) has the molecular formula C30H29N5O3 and a molecular weight of 507.59 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
• PubChem CID: 171962952
• Molecular Formula: C30H29N5O3
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.23
• IUPAC Name: 9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
• SMILES: O=C(OCC1c2ccccc2-c2ccccc21)N1C2CCCC1CC(O)(c1cnc(-n3ccnc3)nc1)C2
• InChI: InChI=1S/C30H29N5O3/c36-29(38-18-27-25-10-3-1-8-23(25)24-9-2-4-11-26(24)27)35-21-6-5-7-22(35)15-30(37,14-21)20-16-32-28(33-17-20)34-13-12-31-19-34/h1-4,8-13,16-17,19,21-22,27,37H,5-7,14-15,18H2
• InChIKey: GFLLDGMDOCISJM-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 93.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171962952) is 9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is O=C(OCC1c2ccccc2-c2ccccc21)N1C2CCCC1CC(O)(c1cnc(-n3ccnc3)nc1)C2.

What is the InChIKey of 9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The InChIKey is GFLLDGMDOCISJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O3/c36-29(38-18-27-25-10-3-1-8-23(25)24-9-2-4-11-26(24)27)35-21-6-5-7-22(35)15-30(37,14-21)20-16-32-28(33-17-20)34-13-12-31-19-34/h1-4,8-13,16-17,19,21-22,27,37H,5-7,14-15,18H2.

What are the key properties of 9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?

9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 507.59 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171962952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).