benzyl (3R)-3-[2-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)phenoxy]ethyl]piperazine-1-carboxylate

C26H29N5O4 — CID 91265837

About benzyl (3R)-3-[2-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)phenoxy]ethyl]piperazine-1-carboxylate

benzyl (3R)-3-[2-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)phenoxy]ethyl]piperazine-1-carboxylate (PubChem CID 91265837) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 g/mol. Its IUPAC name is benzyl (3R)-3-[2-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)phenoxy]ethyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (3R)-3-[2-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)phenoxy]ethyl]piperazine-1-carboxylate
• PubChem CID: 91265837
• Molecular Formula: C26H29N5O4
• Molecular Weight: 475.55 g/mol
• Exact Mass: 475.22
• IUPAC Name: benzyl (3R)-3-[2-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)phenoxy]ethyl]piperazine-1-carboxylate
• SMILES: Cc1ncc2n1C(=O)N(c1ccc(OCC[C@@H]3CN(C(=O)OCc4ccccc4)CCN3)cc1)C2
• InChI: InChI=1S/C26H29N5O4/c1-19-28-15-23-17-30(25(32)31(19)23)22-7-9-24(10-8-22)34-14-11-21-16-29(13-12-27-21)26(33)35-18-20-5-3-2-4-6-20/h2-10,15,21,27H,11-14,16-18H2,1H3/t21-/m1/s1
• InChIKey: MEAOUDCIGWJXEQ-OAQYLSRUSA-N
• XLogP: 3.56
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.55
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[2-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)phenoxy]ethyl]piperazine-1-carboxylate?

The IUPAC name of benzyl (3R)-3-[2-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)phenoxy]ethyl]piperazine-1-carboxylate (CID 91265837) is benzyl (3R)-3-[2-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)phenoxy]ethyl]piperazine-1-carboxylate.

What is the SMILES notation for benzyl (3R)-3-[2-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)phenoxy]ethyl]piperazine-1-carboxylate?

The canonical SMILES for benzyl (3R)-3-[2-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)phenoxy]ethyl]piperazine-1-carboxylate is Cc1ncc2n1C(=O)N(c1ccc(OCC[C@@H]3CN(C(=O)OCc4ccccc4)CCN3)cc1)C2.

What is the InChIKey of benzyl (3R)-3-[2-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)phenoxy]ethyl]piperazine-1-carboxylate?

The InChIKey is MEAOUDCIGWJXEQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H29N5O4/c1-19-28-15-23-17-30(25(32)31(19)23)22-7-9-24(10-8-22)34-14-11-21-16-29(13-12-27-21)26(33)35-18-20-5-3-2-4-6-20/h2-10,15,21,27H,11-14,16-18H2,1H3/t21-/m1/s1.

What are the key properties of benzyl (3R)-3-[2-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)phenoxy]ethyl]piperazine-1-carboxylate?

benzyl (3R)-3-[2-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)phenoxy]ethyl]piperazine-1-carboxylate has a molecular weight of 475.55 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3R)-3-[2-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)phenoxy]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 91265837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).