4-[(4S,5S)-4-(3,4-dimethylphenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-(3-methylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one

C33H38N4O4 — CID 95065697

About 4-[(4S,5S)-4-(3,4-dimethylphenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-(3-methylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one

4-[(4S,5S)-4-(3,4-dimethylphenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-(3-methylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one (PubChem CID 95065697) has the molecular formula C33H38N4O4 and a molecular weight of 554.69 g/mol. Its IUPAC name is 4-[(4S,5S)-4-(3,4-dimethylphenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-(3-methylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one.

Molecular Properties

• Compound Name: 4-[(4S,5S)-4-(3,4-dimethylphenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-(3-methylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
• PubChem CID: 95065697
• Molecular Formula: C33H38N4O4
• Molecular Weight: 554.69 g/mol
• Exact Mass: 554.29
• IUPAC Name: 4-[(4S,5S)-4-(3,4-dimethylphenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-(3-methylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
• SMILES: COc1ccc(C2=N[C@@H](c3ccc(C)c(C)c3)[C@H](c3cccc(C)c3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1
• InChI: InChI=1S/C33H38N4O4/c1-20(2)41-28-18-26(40-6)12-13-27(28)32-35-30(24-11-10-22(4)23(5)17-24)31(25-9-7-8-21(3)16-25)37(32)33(39)36-15-14-34-29(38)19-36/h7-13,16-18,20,30-31H,14-15,19H2,1-6H3,(H,34,38)/t30-,31-/m0/s1
• InChIKey: YCVHEDAZSPBDNT-CONSDPRKSA-N
• XLogP: 5.50
• TPSA: 83.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.69
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(4S,5S)-4-(3,4-dimethylphenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-(3-methylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one?

The IUPAC name of 4-[(4S,5S)-4-(3,4-dimethylphenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-(3-methylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one (CID 95065697) is 4-[(4S,5S)-4-(3,4-dimethylphenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-(3-methylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one.

What is the SMILES notation for 4-[(4S,5S)-4-(3,4-dimethylphenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-(3-methylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one?

The canonical SMILES for 4-[(4S,5S)-4-(3,4-dimethylphenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-(3-methylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one is COc1ccc(C2=N[C@@H](c3ccc(C)c(C)c3)[C@H](c3cccc(C)c3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1.

What is the InChIKey of 4-[(4S,5S)-4-(3,4-dimethylphenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-(3-methylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one?

The InChIKey is YCVHEDAZSPBDNT-CONSDPRKSA-N. The full InChI is InChI=1S/C33H38N4O4/c1-20(2)41-28-18-26(40-6)12-13-27(28)32-35-30(24-11-10-22(4)23(5)17-24)31(25-9-7-8-21(3)16-25)37(32)33(39)36-15-14-34-29(38)19-36/h7-13,16-18,20,30-31H,14-15,19H2,1-6H3,(H,34,38)/t30-,31-/m0/s1.

What are the key properties of 4-[(4S,5S)-4-(3,4-dimethylphenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-(3-methylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one?

4-[(4S,5S)-4-(3,4-dimethylphenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-(3-methylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one has a molecular weight of 554.69 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4S,5S)-4-(3,4-dimethylphenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-(3-methylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one is sourced from PubChem (CID 95065697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).