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

C25H33ClN6O3 — CID 58858008

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

1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-[(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)methyl]piperidin-1-yl]-1-oxobutan-2-yl]urea (PubChem CID 58858008) has the molecular formula C25H33ClN6O3 and a molecular weight of 501.03 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-[(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)methyl]piperidin-1-yl]-1-oxobutan-2-yl]urea.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-[(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)methyl]piperidin-1-yl]-1-oxobutan-2-yl]urea
• PubChem CID: 58858008
• Molecular Formula: C25H33ClN6O3
• Molecular Weight: 501.03 g/mol
• Exact Mass: 500.23
• IUPAC Name: 1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-[(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)methyl]piperidin-1-yl]-1-oxobutan-2-yl]urea
• SMILES: Cc1ncc2n1C(=O)N(CC1CCN(C(=O)[C@H](NC(=O)Nc3ccc(Cl)cc3)C(C)(C)C)CC1)C2
• InChI: InChI=1S/C25H33ClN6O3/c1-16-27-13-20-15-31(24(35)32(16)20)14-17-9-11-30(12-10-17)22(33)21(25(2,3)4)29-23(34)28-19-7-5-18(26)6-8-19/h5-8,13,17,21H,9-12,14-15H2,1-4H3,(H2,28,29,34)/t21-/m0/s1
• InChIKey: CWXUDRQQVCEUSE-NRFANRHFSA-N
• XLogP: 4.10
• TPSA: 99.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.03
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-[(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)methyl]piperidin-1-yl]-1-oxobutan-2-yl]urea (CID 58858008) is 1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-[(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)methyl]piperidin-1-yl]-1-oxobutan-2-yl]urea.

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

The canonical SMILES for 1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-[(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)methyl]piperidin-1-yl]-1-oxobutan-2-yl]urea is Cc1ncc2n1C(=O)N(CC1CCN(C(=O)[C@H](NC(=O)Nc3ccc(Cl)cc3)C(C)(C)C)CC1)C2.

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

The InChIKey is CWXUDRQQVCEUSE-NRFANRHFSA-N. The full InChI is InChI=1S/C25H33ClN6O3/c1-16-27-13-20-15-31(24(35)32(16)20)14-17-9-11-30(12-10-17)22(33)21(25(2,3)4)29-23(34)28-19-7-5-18(26)6-8-19/h5-8,13,17,21H,9-12,14-15H2,1-4H3,(H2,28,29,34)/t21-/m0/s1.

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

1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-[(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)methyl]piperidin-1-yl]-1-oxobutan-2-yl]urea has a molecular weight of 501.03 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-[(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)methyl]piperidin-1-yl]-1-oxobutan-2-yl]urea is sourced from PubChem (CID 58858008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).