1-[7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonylpiperidine-4-carboxamide

C29H27Cl2N7O4S — CID 18337811

About 1-[7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonylpiperidine-4-carboxamide

1-[7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonylpiperidine-4-carboxamide (PubChem CID 18337811) has the molecular formula C29H27Cl2N7O4S and a molecular weight of 640.55 g/mol. Its IUPAC name is 1-[7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonylpiperidine-4-carboxamide
• PubChem CID: 18337811
• Molecular Formula: C29H27Cl2N7O4S
• Molecular Weight: 640.55 g/mol
• Exact Mass: 639.12
• IUPAC Name: 1-[7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonylpiperidine-4-carboxamide
• SMILES: CC1(Cc2ccc(-c3cncnc3)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCC(C(N)=O)CC3)n21
• InChI: InChI=1S/C29H27Cl2N7O4S/c1-29(13-18-2-4-19(5-3-18)21-14-33-17-34-15-21)27(40)37(24-11-22(30)10-23(31)12-24)28-35-16-25(38(28)29)43(41,42)36-8-6-20(7-9-36)26(32)39/h2-5,10-12,14-17,20H,6-9,13H2,1H3,(H2,32,39)
• InChIKey: TYUSVFOFTHITCY-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 144.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.55
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonylpiperidine-4-carboxamide?

The IUPAC name of 1-[7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonylpiperidine-4-carboxamide (CID 18337811) is 1-[7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonylpiperidine-4-carboxamide.

What is the SMILES notation for 1-[7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonylpiperidine-4-carboxamide?

The canonical SMILES for 1-[7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonylpiperidine-4-carboxamide is CC1(Cc2ccc(-c3cncnc3)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCC(C(N)=O)CC3)n21.

What is the InChIKey of 1-[7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonylpiperidine-4-carboxamide?

The InChIKey is TYUSVFOFTHITCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2N7O4S/c1-29(13-18-2-4-19(5-3-18)21-14-33-17-34-15-21)27(40)37(24-11-22(30)10-23(31)12-24)28-35-16-25(38(28)29)43(41,42)36-8-6-20(7-9-36)26(32)39/h2-5,10-12,14-17,20H,6-9,13H2,1H3,(H2,32,39).

What are the key properties of 1-[7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonylpiperidine-4-carboxamide?

1-[7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonylpiperidine-4-carboxamide has a molecular weight of 640.55 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 18337811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).