1-[3-amino-1-(4-fluorophenyl)-2,3-dioxopropyl]-5-oxo-1-(2-oxo-2-piperidin-1-ylethyl)-6-phenylmethoxyimidazo[1,2-a]pyrimidin-1-ium-7-carboxylic acid

C30H29FN5O7+ — CID 87206143

IUPAC1-[3-amino-1-(4-fluorophenyl)-2,3-dioxopropyl]-5-oxo-1-(2-oxo-2-piperidin-1-ylethyl)-6-phenylmethoxyimidazo[1,2-a]pyrimidin-1-ium-7-carboxylic acid
SMILESNC(=O)C(=O)C(c1ccc(F)cc1)[N+]1(CC(=O)N2CCCCC2)C=Cn2c1nc(C(=O)O)c(OCc1ccccc1)c2=O
InChIInChI=1S/C30H28FN5O7/c31-21-11-9-20(10-12-21)24(25(38)27(32)39)36(17-22(37)34-13-5-2-6-14-34)16-15-35-28(40)26(23(29(41)42)33-30(35)36)43-18-19-7-3-1-4-8-19/h1,3-4,7-12,15-16,24H,2,5-6,13-14,17-18H2,(H2-,32,39,41,42)/p+1
InChIKeyBUARMUGLKJLSEU-UHFFFAOYSA-O
MW590.59 g/mol
LogP2.22
Rot. Bonds10

About 1-[3-amino-1-(4-fluorophenyl)-2,3-dioxopropyl]-5-oxo-1-(2-oxo-2-piperidin-1-ylethyl)-6-phenylmethoxyimidazo[1,2-a]pyrimidin-1-ium-7-carboxylic acid

1-[3-amino-1-(4-fluorophenyl)-2,3-dioxopropyl]-5-oxo-1-(2-oxo-2-piperidin-1-ylethyl)-6-phenylmethoxyimidazo[1,2-a]pyrimidin-1-ium-7-carboxylic acid (PubChem CID 87206143) has the molecular formula C30H29FN5O7+ and a molecular weight of 590.59 g/mol. Its IUPAC name is 1-[3-amino-1-(4-fluorophenyl)-2,3-dioxopropyl]-5-oxo-1-(2-oxo-2-piperidin-1-ylethyl)-6-phenylmethoxyimidazo[1,2-a]pyrimidin-1-ium-7-carboxylic acid.

Molecular Properties

Compound Name1-[3-amino-1-(4-fluorophenyl)-2,3-dioxopropyl]-5-oxo-1-(2-oxo-2-piperidin-1-ylethyl)-6-phenylmethoxyimidazo[1,2-a]pyrimidin-1-ium-7-carboxylic acid
PubChem CID87206143
Molecular FormulaC30H29FN5O7+
Molecular Weight590.59 g/mol
Exact Mass590.20
IUPAC Name1-[3-amino-1-(4-fluorophenyl)-2,3-dioxopropyl]-5-oxo-1-(2-oxo-2-piperidin-1-ylethyl)-6-phenylmethoxyimidazo[1,2-a]pyrimidin-1-ium-7-carboxylic acid
SMILESNC(=O)C(=O)C(c1ccc(F)cc1)[N+]1(CC(=O)N2CCCCC2)C=Cn2c1nc(C(=O)O)c(OCc1ccccc1)c2=O
InChIInChI=1S/C30H28FN5O7/c31-21-11-9-20(10-12-21)24(25(38)27(32)39)36(17-22(37)34-13-5-2-6-14-34)16-15-35-28(40)26(23(29(41)42)33-30(35)36)43-18-19-7-3-1-4-8-19/h1,3-4,7-12,15-16,24H,2,5-6,13-14,17-18H2,(H2-,32,39,41,42)/p+1
InChIKeyBUARMUGLKJLSEU-UHFFFAOYSA-O
XLogP2.22
TPSA161.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.59
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-[3-amino-1-(4-fluorophenyl)-2,3-dioxopropyl]-5-oxo-1-(2-oxo-2-piperidin-1-ylethyl)-6-phenylmethoxyimidazo[1,2-a]pyrimidin-1-ium-7-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-1-(4-fluorophenyl)-2,3-dioxopropyl]-5-oxo-1-(2-oxo-2-piperidin-1-ylethyl)-6-phenylmethoxyimidazo[1,2-a]pyrimidin-1-ium-7-carboxylic acid?
The IUPAC name of 1-[3-amino-1-(4-fluorophenyl)-2,3-dioxopropyl]-5-oxo-1-(2-oxo-2-piperidin-1-ylethyl)-6-phenylmethoxyimidazo[1,2-a]pyrimidin-1-ium-7-carboxylic acid (CID 87206143) is 1-[3-amino-1-(4-fluorophenyl)-2,3-dioxopropyl]-5-oxo-1-(2-oxo-2-piperidin-1-ylethyl)-6-phenylmethoxyimidazo[1,2-a]pyrimidin-1-ium-7-carboxylic acid.
What is the SMILES notation for 1-[3-amino-1-(4-fluorophenyl)-2,3-dioxopropyl]-5-oxo-1-(2-oxo-2-piperidin-1-ylethyl)-6-phenylmethoxyimidazo[1,2-a]pyrimidin-1-ium-7-carboxylic acid?
The canonical SMILES for 1-[3-amino-1-(4-fluorophenyl)-2,3-dioxopropyl]-5-oxo-1-(2-oxo-2-piperidin-1-ylethyl)-6-phenylmethoxyimidazo[1,2-a]pyrimidin-1-ium-7-carboxylic acid is NC(=O)C(=O)C(c1ccc(F)cc1)[N+]1(CC(=O)N2CCCCC2)C=Cn2c1nc(C(=O)O)c(OCc1ccccc1)c2=O.
What is the InChIKey of 1-[3-amino-1-(4-fluorophenyl)-2,3-dioxopropyl]-5-oxo-1-(2-oxo-2-piperidin-1-ylethyl)-6-phenylmethoxyimidazo[1,2-a]pyrimidin-1-ium-7-carboxylic acid?
The InChIKey is BUARMUGLKJLSEU-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H28FN5O7/c31-21-11-9-20(10-12-21)24(25(38)27(32)39)36(17-22(37)34-13-5-2-6-14-34)16-15-35-28(40)26(23(29(41)42)33-30(35)36)43-18-19-7-3-1-4-8-19/h1,3-4,7-12,15-16,24H,2,5-6,13-14,17-18H2,(H2-,32,39,41,42)/p+1.
What are the key properties of 1-[3-amino-1-(4-fluorophenyl)-2,3-dioxopropyl]-5-oxo-1-(2-oxo-2-piperidin-1-ylethyl)-6-phenylmethoxyimidazo[1,2-a]pyrimidin-1-ium-7-carboxylic acid?
1-[3-amino-1-(4-fluorophenyl)-2,3-dioxopropyl]-5-oxo-1-(2-oxo-2-piperidin-1-ylethyl)-6-phenylmethoxyimidazo[1,2-a]pyrimidin-1-ium-7-carboxylic acid has a molecular weight of 590.59 g/mol, XLogP of 2.22, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-1-(4-fluorophenyl)-2,3-dioxopropyl]-5-oxo-1-(2-oxo-2-piperidin-1-ylethyl)-6-phenylmethoxyimidazo[1,2-a]pyrimidin-1-ium-7-carboxylic acid is sourced from PubChem (CID 87206143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).