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

IUPAC3-(3-fluorophenyl)-4-[10-hydroxy-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C(=O)N2CCC(O)(Cn3cnc(-c4ccccc4)cc3=O)C3(CCCC3)C2)C(c2cccc(F)c2)C1
InChIInChI=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)
InChIKeyYRKHESJFXSUNHI-UHFFFAOYSA-N
MW589.67 g/mol
LogP4.20
Rot. Bonds4

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 Name3-(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 CID139370474
Molecular FormulaC32H36FN5O5
Molecular Weight589.67 g/mol
Exact Mass589.27
IUPAC Name3-(3-fluorophenyl)-4-[10-hydroxy-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C(=O)N2CCC(O)(Cn3cnc(-c4ccccc4)cc3=O)C3(CCCC3)C2)C(c2cccc(F)c2)C1
InChIInChI=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)
InChIKeyYRKHESJFXSUNHI-UHFFFAOYSA-N
XLogP4.20
TPSA119.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.67
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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).