[1-(4-fluorophenyl)-3-oxopropan-2-yl] 6-butoxy-1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-5-oxoimidazo[1,2-a]pyrimidine-7-carboxylate

C29H35FN4O6 — CID 88973526

About [1-(4-fluorophenyl)-3-oxopropan-2-yl] 6-butoxy-1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-5-oxoimidazo[1,2-a]pyrimidine-7-carboxylate

[1-(4-fluorophenyl)-3-oxopropan-2-yl] 6-butoxy-1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-5-oxoimidazo[1,2-a]pyrimidine-7-carboxylate (PubChem CID 88973526) has the molecular formula C29H35FN4O6 and a molecular weight of 554.62 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-3-oxopropan-2-yl] 6-butoxy-1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-5-oxoimidazo[1,2-a]pyrimidine-7-carboxylate.

Molecular Properties

• Compound Name: [1-(4-fluorophenyl)-3-oxopropan-2-yl] 6-butoxy-1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-5-oxoimidazo[1,2-a]pyrimidine-7-carboxylate
• PubChem CID: 88973526
• Molecular Formula: C29H35FN4O6
• Molecular Weight: 554.62 g/mol
• Exact Mass: 554.25
• IUPAC Name: [1-(4-fluorophenyl)-3-oxopropan-2-yl] 6-butoxy-1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-5-oxoimidazo[1,2-a]pyrimidine-7-carboxylate
• SMILES: CCCCOc1c(C(=O)OC(C=O)Cc2ccc(F)cc2)nc2n(CC(=O)N3C[C@H](C)C[C@@H](C)C3)ccn2c1=O
• InChI: InChI=1S/C29H35FN4O6/c1-4-5-12-39-26-25(28(38)40-23(18-35)14-21-6-8-22(30)9-7-21)31-29-32(10-11-34(29)27(26)37)17-24(36)33-15-19(2)13-20(3)16-33/h6-11,18-20,23H,4-5,12-17H2,1-3H3/t19-,20-,23?/m1/s1
• InChIKey: LDWMNEYQIBINJK-VJOPYQGCSA-N
• XLogP: 3.29
• TPSA: 112.21 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.62
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-3-oxopropan-2-yl] 6-butoxy-1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-5-oxoimidazo[1,2-a]pyrimidine-7-carboxylate?

The IUPAC name of [1-(4-fluorophenyl)-3-oxopropan-2-yl] 6-butoxy-1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-5-oxoimidazo[1,2-a]pyrimidine-7-carboxylate (CID 88973526) is [1-(4-fluorophenyl)-3-oxopropan-2-yl] 6-butoxy-1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-5-oxoimidazo[1,2-a]pyrimidine-7-carboxylate.

What is the SMILES notation for [1-(4-fluorophenyl)-3-oxopropan-2-yl] 6-butoxy-1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-5-oxoimidazo[1,2-a]pyrimidine-7-carboxylate?

The canonical SMILES for [1-(4-fluorophenyl)-3-oxopropan-2-yl] 6-butoxy-1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-5-oxoimidazo[1,2-a]pyrimidine-7-carboxylate is CCCCOc1c(C(=O)OC(C=O)Cc2ccc(F)cc2)nc2n(CC(=O)N3C[C@H](C)C[C@@H](C)C3)ccn2c1=O.

What is the InChIKey of [1-(4-fluorophenyl)-3-oxopropan-2-yl] 6-butoxy-1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-5-oxoimidazo[1,2-a]pyrimidine-7-carboxylate?

The InChIKey is LDWMNEYQIBINJK-VJOPYQGCSA-N. The full InChI is InChI=1S/C29H35FN4O6/c1-4-5-12-39-26-25(28(38)40-23(18-35)14-21-6-8-22(30)9-7-21)31-29-32(10-11-34(29)27(26)37)17-24(36)33-15-19(2)13-20(3)16-33/h6-11,18-20,23H,4-5,12-17H2,1-3H3/t19-,20-,23?/m1/s1.

What are the key properties of [1-(4-fluorophenyl)-3-oxopropan-2-yl] 6-butoxy-1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-5-oxoimidazo[1,2-a]pyrimidine-7-carboxylate?

[1-(4-fluorophenyl)-3-oxopropan-2-yl] 6-butoxy-1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-5-oxoimidazo[1,2-a]pyrimidine-7-carboxylate has a molecular weight of 554.62 g/mol, XLogP of 3.29, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-fluorophenyl)-3-oxopropan-2-yl] 6-butoxy-1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-5-oxoimidazo[1,2-a]pyrimidine-7-carboxylate is sourced from PubChem (CID 88973526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).