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

C22H27IN6O3 — CID 70841208

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

1-(4-iodophenyl)-3-[4-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-4-oxobutan-2-yl]urea (PubChem CID 70841208) has the molecular formula C22H27IN6O3 and a molecular weight of 550.40 g/mol. Its IUPAC name is 1-(4-iodophenyl)-3-[4-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-4-oxobutan-2-yl]urea.

Molecular Properties

• Compound Name: 1-(4-iodophenyl)-3-[4-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-4-oxobutan-2-yl]urea
• PubChem CID: 70841208
• Molecular Formula: C22H27IN6O3
• Molecular Weight: 550.40 g/mol
• Exact Mass: 550.12
• IUPAC Name: 1-(4-iodophenyl)-3-[4-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-4-oxobutan-2-yl]urea
• SMILES: Cc1ncc2n1C(=O)N(C1CCN(C(=O)CC(C)NC(=O)Nc3ccc(I)cc3)CC1)C2
• InChI: InChI=1S/C22H27IN6O3/c1-14(25-21(31)26-17-5-3-16(23)4-6-17)11-20(30)27-9-7-18(8-10-27)28-13-19-12-24-15(2)29(19)22(28)32/h3-6,12,14,18H,7-11,13H2,1-2H3,(H2,25,26,31)
• InChIKey: MLOAFNRMBYCJAS-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 99.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.40
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-(4-iodophenyl)-3-[4-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-4-oxobutan-2-yl]urea (CID 70841208) is 1-(4-iodophenyl)-3-[4-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-4-oxobutan-2-yl]urea.

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

The canonical SMILES for 1-(4-iodophenyl)-3-[4-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-4-oxobutan-2-yl]urea is Cc1ncc2n1C(=O)N(C1CCN(C(=O)CC(C)NC(=O)Nc3ccc(I)cc3)CC1)C2.

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

The InChIKey is MLOAFNRMBYCJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27IN6O3/c1-14(25-21(31)26-17-5-3-16(23)4-6-17)11-20(30)27-9-7-18(8-10-27)28-13-19-12-24-15(2)29(19)22(28)32/h3-6,12,14,18H,7-11,13H2,1-2H3,(H2,25,26,31).

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

1-(4-iodophenyl)-3-[4-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-4-oxobutan-2-yl]urea has a molecular weight of 550.40 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-iodophenyl)-3-[4-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-4-oxobutan-2-yl]urea is sourced from PubChem (CID 70841208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).