1-[4-(iodomethyl)phenyl]-3-[3-methoxy-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea

C25H33IN6O4 — CID 89363858

About 1-[4-(iodomethyl)phenyl]-3-[3-methoxy-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea

1-[4-(iodomethyl)phenyl]-3-[3-methoxy-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea (PubChem CID 89363858) has the molecular formula C25H33IN6O4 and a molecular weight of 608.48 g/mol. Its IUPAC name is 1-[4-(iodomethyl)phenyl]-3-[3-methoxy-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[4-(iodomethyl)phenyl]-3-[3-methoxy-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea
• PubChem CID: 89363858
• Molecular Formula: C25H33IN6O4
• Molecular Weight: 608.48 g/mol
• Exact Mass: 608.16
• IUPAC Name: 1-[4-(iodomethyl)phenyl]-3-[3-methoxy-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea
• SMILES: COC(C)(C)C(NC(=O)Nc1ccc(CI)cc1)C(=O)N1CCC(N2Cc3cnc(C)n3C2=O)CC1
• InChI: InChI=1S/C25H33IN6O4/c1-16-27-14-20-15-31(24(35)32(16)20)19-9-11-30(12-10-19)22(33)21(25(2,3)36-4)29-23(34)28-18-7-5-17(13-26)6-8-18/h5-8,14,19,21H,9-13,15H2,1-4H3,(H2,28,29,34)
• InChIKey: IOMNEAVELFTABF-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 108.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.48
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(iodomethyl)phenyl]-3-[3-methoxy-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea?

The IUPAC name of 1-[4-(iodomethyl)phenyl]-3-[3-methoxy-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea (CID 89363858) is 1-[4-(iodomethyl)phenyl]-3-[3-methoxy-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea.

What is the SMILES notation for 1-[4-(iodomethyl)phenyl]-3-[3-methoxy-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea?

The canonical SMILES for 1-[4-(iodomethyl)phenyl]-3-[3-methoxy-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea is COC(C)(C)C(NC(=O)Nc1ccc(CI)cc1)C(=O)N1CCC(N2Cc3cnc(C)n3C2=O)CC1.

What is the InChIKey of 1-[4-(iodomethyl)phenyl]-3-[3-methoxy-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea?

The InChIKey is IOMNEAVELFTABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33IN6O4/c1-16-27-14-20-15-31(24(35)32(16)20)19-9-11-30(12-10-19)22(33)21(25(2,3)36-4)29-23(34)28-18-7-5-17(13-26)6-8-18/h5-8,14,19,21H,9-13,15H2,1-4H3,(H2,28,29,34).

What are the key properties of 1-[4-(iodomethyl)phenyl]-3-[3-methoxy-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea?

1-[4-(iodomethyl)phenyl]-3-[3-methoxy-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea has a molecular weight of 608.48 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(iodomethyl)phenyl]-3-[3-methoxy-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea is sourced from PubChem (CID 89363858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).