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

IUPAC1-(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
SMILESCc1ncc2n1C(=O)N(C1CCN(C(=O)CC(C)NC(=O)Nc3ccc(I)cc3)CC1)C2
InChIInChI=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)
InChIKeyMLOAFNRMBYCJAS-UHFFFAOYSA-N
MW550.40 g/mol
LogP3.17
Rot. Bonds5

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 Name1-(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 CID70841208
Molecular FormulaC22H27IN6O3
Molecular Weight550.40 g/mol
Exact Mass550.12
IUPAC Name1-(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
SMILESCc1ncc2n1C(=O)N(C1CCN(C(=O)CC(C)NC(=O)Nc3ccc(I)cc3)CC1)C2
InChIInChI=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)
InChIKeyMLOAFNRMBYCJAS-UHFFFAOYSA-N
XLogP3.17
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.40
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).