benzyl 4-[4-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzoyl]piperazine-1-carboxylate

C40H40N6O5 — CID 18738695

About benzyl 4-[4-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzoyl]piperazine-1-carboxylate

benzyl 4-[4-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzoyl]piperazine-1-carboxylate (PubChem CID 18738695) has the molecular formula C40H40N6O5 and a molecular weight of 684.80 g/mol. Its IUPAC name is benzyl 4-[4-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[4-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzoyl]piperazine-1-carboxylate
• PubChem CID: 18738695
• Molecular Formula: C40H40N6O5
• Molecular Weight: 684.80 g/mol
• Exact Mass: 684.31
• IUPAC Name: benzyl 4-[4-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzoyl]piperazine-1-carboxylate
• SMILES: CC1(c2cccc3ccccc23)C(=O)N(CCCn2ccnc2)C(=O)N1Cc1ccc(C(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cc1
• InChI: InChI=1S/C40H40N6O5/c1-40(35-14-7-12-32-11-5-6-13-34(32)35)37(48)45(21-8-20-42-22-19-41-29-42)38(49)46(40)27-30-15-17-33(18-16-30)36(47)43-23-25-44(26-24-43)39(50)51-28-31-9-3-2-4-10-31/h2-7,9-19,22,29H,8,20-21,23-28H2,1H3
• InChIKey: CHTQMPLQLPIMNG-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 108.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.80
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzoyl]piperazine-1-carboxylate?

The IUPAC name of benzyl 4-[4-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzoyl]piperazine-1-carboxylate (CID 18738695) is benzyl 4-[4-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzoyl]piperazine-1-carboxylate.

What is the SMILES notation for benzyl 4-[4-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzoyl]piperazine-1-carboxylate?

The canonical SMILES for benzyl 4-[4-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzoyl]piperazine-1-carboxylate is CC1(c2cccc3ccccc23)C(=O)N(CCCn2ccnc2)C(=O)N1Cc1ccc(C(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cc1.

What is the InChIKey of benzyl 4-[4-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzoyl]piperazine-1-carboxylate?

The InChIKey is CHTQMPLQLPIMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N6O5/c1-40(35-14-7-12-32-11-5-6-13-34(32)35)37(48)45(21-8-20-42-22-19-41-29-42)38(49)46(40)27-30-15-17-33(18-16-30)36(47)43-23-25-44(26-24-43)39(50)51-28-31-9-3-2-4-10-31/h2-7,9-19,22,29H,8,20-21,23-28H2,1H3.

What are the key properties of benzyl 4-[4-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzoyl]piperazine-1-carboxylate?

benzyl 4-[4-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzoyl]piperazine-1-carboxylate has a molecular weight of 684.80 g/mol, XLogP of 5.90, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[4-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 18738695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).