[1-(4-cyclohexylpiperazin-1-yl)-3-(7-methyl-2-oxo-1,3-dihydrobenzimidazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate

C36H45N7O5 — CID 59424344

About [1-(4-cyclohexylpiperazin-1-yl)-3-(7-methyl-2-oxo-1,3-dihydrobenzimidazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate

[1-(4-cyclohexylpiperazin-1-yl)-3-(7-methyl-2-oxo-1,3-dihydrobenzimidazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate (PubChem CID 59424344) has the molecular formula C36H45N7O5 and a molecular weight of 655.80 g/mol. Its IUPAC name is [1-(4-cyclohexylpiperazin-1-yl)-3-(7-methyl-2-oxo-1,3-dihydrobenzimidazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [1-(4-cyclohexylpiperazin-1-yl)-3-(7-methyl-2-oxo-1,3-dihydrobenzimidazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate
• PubChem CID: 59424344
• Molecular Formula: C36H45N7O5
• Molecular Weight: 655.80 g/mol
• Exact Mass: 655.35
• IUPAC Name: [1-(4-cyclohexylpiperazin-1-yl)-3-(7-methyl-2-oxo-1,3-dihydrobenzimidazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate
• SMILES: Cc1cc(CC(OC(=O)N2CCC(n3cc(-c4ccccc4)[nH]c3=O)CC2)C(=O)N2CCN(C3CCCCC3)CC2)cc2[nH]c(=O)[nH]c12
• InChI: InChI=1S/C36H45N7O5/c1-24-20-25(21-29-32(24)39-34(45)37-29)22-31(33(44)41-18-16-40(17-19-41)27-10-6-3-7-11-27)48-36(47)42-14-12-28(13-15-42)43-23-30(38-35(43)46)26-8-4-2-5-9-26/h2,4-5,8-9,20-21,23,27-28,31H,3,6-7,10-19,22H2,1H3,(H,38,46)(H2,37,39,45)
• InChIKey: XDBXSVFGROXMBY-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 139.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.80
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-(4-cyclohexylpiperazin-1-yl)-3-(7-methyl-2-oxo-1,3-dihydrobenzimidazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate?

The IUPAC name of [1-(4-cyclohexylpiperazin-1-yl)-3-(7-methyl-2-oxo-1,3-dihydrobenzimidazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate (CID 59424344) is [1-(4-cyclohexylpiperazin-1-yl)-3-(7-methyl-2-oxo-1,3-dihydrobenzimidazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate.

What is the SMILES notation for [1-(4-cyclohexylpiperazin-1-yl)-3-(7-methyl-2-oxo-1,3-dihydrobenzimidazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [1-(4-cyclohexylpiperazin-1-yl)-3-(7-methyl-2-oxo-1,3-dihydrobenzimidazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate is Cc1cc(CC(OC(=O)N2CCC(n3cc(-c4ccccc4)[nH]c3=O)CC2)C(=O)N2CCN(C3CCCCC3)CC2)cc2[nH]c(=O)[nH]c12.

What is the InChIKey of [1-(4-cyclohexylpiperazin-1-yl)-3-(7-methyl-2-oxo-1,3-dihydrobenzimidazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate?

The InChIKey is XDBXSVFGROXMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N7O5/c1-24-20-25(21-29-32(24)39-34(45)37-29)22-31(33(44)41-18-16-40(17-19-41)27-10-6-3-7-11-27)48-36(47)42-14-12-28(13-15-42)43-23-30(38-35(43)46)26-8-4-2-5-9-26/h2,4-5,8-9,20-21,23,27-28,31H,3,6-7,10-19,22H2,1H3,(H,38,46)(H2,37,39,45).

What are the key properties of [1-(4-cyclohexylpiperazin-1-yl)-3-(7-methyl-2-oxo-1,3-dihydrobenzimidazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate?

[1-(4-cyclohexylpiperazin-1-yl)-3-(7-methyl-2-oxo-1,3-dihydrobenzimidazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate has a molecular weight of 655.80 g/mol, XLogP of 4.18, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-cyclohexylpiperazin-1-yl)-3-(7-methyl-2-oxo-1,3-dihydrobenzimidazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 59424344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).