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

C29H30IN7O3 — CID 89363932

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

1-[(2R)-3-(4-cyanophenyl)-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]-3-[4-(iodomethyl)phenyl]urea (PubChem CID 89363932) has the molecular formula C29H30IN7O3 and a molecular weight of 651.51 g/mol. Its IUPAC name is 1-[(2R)-3-(4-cyanophenyl)-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]-3-[4-(iodomethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[(2R)-3-(4-cyanophenyl)-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]-3-[4-(iodomethyl)phenyl]urea
• PubChem CID: 89363932
• Molecular Formula: C29H30IN7O3
• Molecular Weight: 651.51 g/mol
• Exact Mass: 651.15
• IUPAC Name: 1-[(2R)-3-(4-cyanophenyl)-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]-3-[4-(iodomethyl)phenyl]urea
• SMILES: Cc1ncc2n1C(=O)N(C1CCN(C(=O)[C@@H](Cc3ccc(C#N)cc3)NC(=O)Nc3ccc(CI)cc3)CC1)C2
• InChI: InChI=1S/C29H30IN7O3/c1-19-32-17-25-18-36(29(40)37(19)25)24-10-12-35(13-11-24)27(38)26(14-20-2-4-22(16-31)5-3-20)34-28(39)33-23-8-6-21(15-30)7-9-23/h2-9,17,24,26H,10-15,18H2,1H3,(H2,33,34,39)/t26-/m1/s1
• InChIKey: SMKLEZZSUKZGHC-AREMUKBSSA-N
• XLogP: 4.21
• TPSA: 123.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.51
LogP ≤ 5	4.21
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-[(2R)-3-(4-cyanophenyl)-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]-3-[4-(iodomethyl)phenyl]urea?

The IUPAC name of 1-[(2R)-3-(4-cyanophenyl)-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]-3-[4-(iodomethyl)phenyl]urea (CID 89363932) is 1-[(2R)-3-(4-cyanophenyl)-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]-3-[4-(iodomethyl)phenyl]urea.

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

The canonical SMILES for 1-[(2R)-3-(4-cyanophenyl)-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]-3-[4-(iodomethyl)phenyl]urea is Cc1ncc2n1C(=O)N(C1CCN(C(=O)[C@@H](Cc3ccc(C#N)cc3)NC(=O)Nc3ccc(CI)cc3)CC1)C2.

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

The InChIKey is SMKLEZZSUKZGHC-AREMUKBSSA-N. The full InChI is InChI=1S/C29H30IN7O3/c1-19-32-17-25-18-36(29(40)37(19)25)24-10-12-35(13-11-24)27(38)26(14-20-2-4-22(16-31)5-3-20)34-28(39)33-23-8-6-21(15-30)7-9-23/h2-9,17,24,26H,10-15,18H2,1H3,(H2,33,34,39)/t26-/m1/s1.

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

1-[(2R)-3-(4-cyanophenyl)-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]-3-[4-(iodomethyl)phenyl]urea has a molecular weight of 651.51 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-3-(4-cyanophenyl)-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]-3-[4-(iodomethyl)phenyl]urea is sourced from PubChem (CID 89363932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).