3-[4-[3-[[4-(4-aminocyclohexyl)piperazin-1-yl]methyl]azetidin-1-yl]-2-hydroxy-3-methyl-2H-benzimidazol-1-yl]piperidine-2,6-dione

C27H41N7O3 — CID 170954142

About 3-[4-[3-[[4-(4-aminocyclohexyl)piperazin-1-yl]methyl]azetidin-1-yl]-2-hydroxy-3-methyl-2H-benzimidazol-1-yl]piperidine-2,6-dione

3-[4-[3-[[4-(4-aminocyclohexyl)piperazin-1-yl]methyl]azetidin-1-yl]-2-hydroxy-3-methyl-2H-benzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 170954142) has the molecular formula C27H41N7O3 and a molecular weight of 511.67 g/mol. Its IUPAC name is 3-[4-[3-[[4-(4-aminocyclohexyl)piperazin-1-yl]methyl]azetidin-1-yl]-2-hydroxy-3-methyl-2H-benzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[3-[[4-(4-aminocyclohexyl)piperazin-1-yl]methyl]azetidin-1-yl]-2-hydroxy-3-methyl-2H-benzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 170954142
• Molecular Formula: C27H41N7O3
• Molecular Weight: 511.67 g/mol
• Exact Mass: 511.33
• IUPAC Name: 3-[4-[3-[[4-(4-aminocyclohexyl)piperazin-1-yl]methyl]azetidin-1-yl]-2-hydroxy-3-methyl-2H-benzimidazol-1-yl]piperidine-2,6-dione
• SMILES: CN1c2c(N3CC(CN4CCN(C5CCC(N)CC5)CC4)C3)cccc2N(C2CCC(=O)NC2=O)C1O
• InChI: InChI=1S/C27H41N7O3/c1-30-25-21(3-2-4-22(25)34(27(30)37)23-9-10-24(35)29-26(23)36)33-16-18(17-33)15-31-11-13-32(14-12-31)20-7-5-19(28)6-8-20/h2-4,18-20,23,27,37H,5-17,28H2,1H3,(H,29,35,36)
• InChIKey: ZQXIXYAHZRDFRF-UHFFFAOYSA-N
• XLogP: 0.35
• TPSA: 108.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.67
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[[4-(4-aminocyclohexyl)piperazin-1-yl]methyl]azetidin-1-yl]-2-hydroxy-3-methyl-2H-benzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[3-[[4-(4-aminocyclohexyl)piperazin-1-yl]methyl]azetidin-1-yl]-2-hydroxy-3-methyl-2H-benzimidazol-1-yl]piperidine-2,6-dione (CID 170954142) is 3-[4-[3-[[4-(4-aminocyclohexyl)piperazin-1-yl]methyl]azetidin-1-yl]-2-hydroxy-3-methyl-2H-benzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[3-[[4-(4-aminocyclohexyl)piperazin-1-yl]methyl]azetidin-1-yl]-2-hydroxy-3-methyl-2H-benzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[3-[[4-(4-aminocyclohexyl)piperazin-1-yl]methyl]azetidin-1-yl]-2-hydroxy-3-methyl-2H-benzimidazol-1-yl]piperidine-2,6-dione is CN1c2c(N3CC(CN4CCN(C5CCC(N)CC5)CC4)C3)cccc2N(C2CCC(=O)NC2=O)C1O.

What is the InChIKey of 3-[4-[3-[[4-(4-aminocyclohexyl)piperazin-1-yl]methyl]azetidin-1-yl]-2-hydroxy-3-methyl-2H-benzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is ZQXIXYAHZRDFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N7O3/c1-30-25-21(3-2-4-22(25)34(27(30)37)23-9-10-24(35)29-26(23)36)33-16-18(17-33)15-31-11-13-32(14-12-31)20-7-5-19(28)6-8-20/h2-4,18-20,23,27,37H,5-17,28H2,1H3,(H,29,35,36).

What are the key properties of 3-[4-[3-[[4-(4-aminocyclohexyl)piperazin-1-yl]methyl]azetidin-1-yl]-2-hydroxy-3-methyl-2H-benzimidazol-1-yl]piperidine-2,6-dione?

3-[4-[3-[[4-(4-aminocyclohexyl)piperazin-1-yl]methyl]azetidin-1-yl]-2-hydroxy-3-methyl-2H-benzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 511.67 g/mol, XLogP of 0.35, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[[4-(4-aminocyclohexyl)piperazin-1-yl]methyl]azetidin-1-yl]-2-hydroxy-3-methyl-2H-benzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 170954142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).