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

C32H36FN5O5 — CID 139369853

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

4-[10-[[4-(3-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid (PubChem CID 139369853) has the molecular formula C32H36FN5O5 and a molecular weight of 589.67 g/mol. Its IUPAC name is 4-[10-[[4-(3-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[10-[[4-(3-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid
• PubChem CID: 139369853
• Molecular Formula: C32H36FN5O5
• Molecular Weight: 589.67 g/mol
• Exact Mass: 589.27
• IUPAC Name: 4-[10-[[4-(3-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid
• SMILES: O=C(O)N1CCN(C(=O)N2CCC(O)(Cn3cnc(-c4cccc(F)c4)cc3=O)C3(CCCC3)C2)C(c2ccccc2)C1
• InChI: InChI=1S/C32H36FN5O5/c33-25-10-6-9-24(17-25)26-18-28(39)37(22-34-26)21-32(43)13-14-36(20-31(32)11-4-5-12-31)29(40)38-16-15-35(30(41)42)19-27(38)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: BSAZBECNAPYQDW-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 4-[10-[[4-(3-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid?

The IUPAC name of 4-[10-[[4-(3-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid (CID 139369853) is 4-[10-[[4-(3-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid.

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

The canonical SMILES for 4-[10-[[4-(3-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid is O=C(O)N1CCN(C(=O)N2CCC(O)(Cn3cnc(-c4cccc(F)c4)cc3=O)C3(CCCC3)C2)C(c2ccccc2)C1.

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

The InChIKey is BSAZBECNAPYQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN5O5/c33-25-10-6-9-24(17-25)26-18-28(39)37(22-34-26)21-32(43)13-14-36(20-31(32)11-4-5-12-31)29(40)38-16-15-35(30(41)42)19-27(38)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 4-[10-[[4-(3-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid?

4-[10-[[4-(3-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-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 4-[10-[[4-(3-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid is sourced from PubChem (CID 139369853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).