3-(3-fluorophenyl)-4-[10-hydroxy-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]piperazine-1-carboxylic acid

C32H36FN5O5 — CID 139370474

About 3-(3-fluorophenyl)-4-[10-hydroxy-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]piperazine-1-carboxylic acid

3-(3-fluorophenyl)-4-[10-hydroxy-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]piperazine-1-carboxylic acid (PubChem CID 139370474) has the molecular formula C32H36FN5O5 and a molecular weight of 589.67 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-4-[10-hydroxy-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-(3-fluorophenyl)-4-[10-hydroxy-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]piperazine-1-carboxylic acid
• PubChem CID: 139370474
• Molecular Formula: C32H36FN5O5
• Molecular Weight: 589.67 g/mol
• Exact Mass: 589.27
• IUPAC Name: 3-(3-fluorophenyl)-4-[10-hydroxy-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]piperazine-1-carboxylic acid
• SMILES: O=C(O)N1CCN(C(=O)N2CCC(O)(Cn3cnc(-c4ccccc4)cc3=O)C3(CCCC3)C2)C(c2cccc(F)c2)C1
• InChI: InChI=1S/C32H36FN5O5/c33-25-10-6-9-24(17-25)27-19-35(30(41)42)15-16-38(27)29(40)36-14-13-32(43,31(20-36)11-4-5-12-31)21-37-22-34-26(18-28(37)39)23-7-2-1-3-8-23/h1-3,6-10,17-18,22,27,43H,4-5,11-16,19-21H2,(H,41,42)
• InChIKey: YRKHESJFXSUNHI-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 119.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.67
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-4-[10-hydroxy-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]piperazine-1-carboxylic acid?

The IUPAC name of 3-(3-fluorophenyl)-4-[10-hydroxy-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]piperazine-1-carboxylic acid (CID 139370474) is 3-(3-fluorophenyl)-4-[10-hydroxy-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]piperazine-1-carboxylic acid.

What is the SMILES notation for 3-(3-fluorophenyl)-4-[10-hydroxy-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]piperazine-1-carboxylic acid?

The canonical SMILES for 3-(3-fluorophenyl)-4-[10-hydroxy-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(C(=O)N2CCC(O)(Cn3cnc(-c4ccccc4)cc3=O)C3(CCCC3)C2)C(c2cccc(F)c2)C1.

What is the InChIKey of 3-(3-fluorophenyl)-4-[10-hydroxy-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]piperazine-1-carboxylic acid?

The InChIKey is YRKHESJFXSUNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN5O5/c33-25-10-6-9-24(17-25)27-19-35(30(41)42)15-16-38(27)29(40)36-14-13-32(43,31(20-36)11-4-5-12-31)21-37-22-34-26(18-28(37)39)23-7-2-1-3-8-23/h1-3,6-10,17-18,22,27,43H,4-5,11-16,19-21H2,(H,41,42).

What are the key properties of 3-(3-fluorophenyl)-4-[10-hydroxy-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]piperazine-1-carboxylic acid?

3-(3-fluorophenyl)-4-[10-hydroxy-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]piperazine-1-carboxylic acid has a molecular weight of 589.67 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-fluorophenyl)-4-[10-hydroxy-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 139370474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).