methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(3-oxospiro[4H-isochromene-1,4'-piperidine]-1'-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate

C30H32F2N4O6 — CID 10507500

About methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(3-oxospiro[4H-isochromene-1,4'-piperidine]-1'-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate

methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(3-oxospiro[4H-isochromene-1,4'-piperidine]-1'-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 10507500) has the molecular formula C30H32F2N4O6 and a molecular weight of 582.60 g/mol. Its IUPAC name is methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(3-oxospiro[4H-isochromene-1,4'-piperidine]-1'-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(3-oxospiro[4H-isochromene-1,4'-piperidine]-1'-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 10507500
• Molecular Formula: C30H32F2N4O6
• Molecular Weight: 582.60 g/mol
• Exact Mass: 582.23
• IUPAC Name: methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(3-oxospiro[4H-isochromene-1,4'-piperidine]-1'-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC3(CC2)OC(=O)Cc2ccccc23)C1c1ccc(F)c(F)c1
• InChI: InChI=1S/C30H32F2N4O6/c1-18-25(27(38)41-2)26(20-8-9-22(31)23(32)16-20)36(29(40)34-18)28(39)33-12-5-13-35-14-10-30(11-15-35)21-7-4-3-6-19(21)17-24(37)42-30/h3-4,6-9,16,26H,5,10-15,17H2,1-2H3,(H,33,39)(H,34,40)
• InChIKey: JWSQOVQOBFTBTR-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.60
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(3-oxospiro[4H-isochromene-1,4'-piperidine]-1'-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(3-oxospiro[4H-isochromene-1,4'-piperidine]-1'-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate (CID 10507500) is methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(3-oxospiro[4H-isochromene-1,4'-piperidine]-1'-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(3-oxospiro[4H-isochromene-1,4'-piperidine]-1'-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(3-oxospiro[4H-isochromene-1,4'-piperidine]-1'-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC3(CC2)OC(=O)Cc2ccccc23)C1c1ccc(F)c(F)c1.

What is the InChIKey of methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(3-oxospiro[4H-isochromene-1,4'-piperidine]-1'-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is JWSQOVQOBFTBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N4O6/c1-18-25(27(38)41-2)26(20-8-9-22(31)23(32)16-20)36(29(40)34-18)28(39)33-12-5-13-35-14-10-30(11-15-35)21-7-4-3-6-19(21)17-24(37)42-30/h3-4,6-9,16,26H,5,10-15,17H2,1-2H3,(H,33,39)(H,34,40).

What are the key properties of methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(3-oxospiro[4H-isochromene-1,4'-piperidine]-1'-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate?

methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(3-oxospiro[4H-isochromene-1,4'-piperidine]-1'-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 582.60 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(3-oxospiro[4H-isochromene-1,4'-piperidine]-1'-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 10507500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).