4-[[3-hydroxy-1-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]azetidin-3-yl]methyl]piperazine-1-carboxylic acid

C30H36N6O7 — CID 170327222

About 4-[[3-hydroxy-1-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]azetidin-3-yl]methyl]piperazine-1-carboxylic acid

4-[[3-hydroxy-1-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]azetidin-3-yl]methyl]piperazine-1-carboxylic acid (PubChem CID 170327222) has the molecular formula C30H36N6O7 and a molecular weight of 592.65 g/mol. Its IUPAC name is 4-[[3-hydroxy-1-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]azetidin-3-yl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[3-hydroxy-1-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]azetidin-3-yl]methyl]piperazine-1-carboxylic acid
• PubChem CID: 170327222
• Molecular Formula: C30H36N6O7
• Molecular Weight: 592.65 g/mol
• Exact Mass: 592.26
• IUPAC Name: 4-[[3-hydroxy-1-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]azetidin-3-yl]methyl]piperazine-1-carboxylic acid
• SMILES: COc1ccc(CN2C(=O)CCC(n3c(=O)n(C)c4c(N5CC(O)(CN6CCN(C(=O)O)CC6)C5)cccc43)C2=O)cc1
• InChI: InChI=1S/C30H36N6O7/c1-31-26-22(34-18-30(42,19-34)17-32-12-14-33(15-13-32)29(40)41)4-3-5-23(26)36(28(31)39)24-10-11-25(37)35(27(24)38)16-20-6-8-21(43-2)9-7-20/h3-9,24,42H,10-19H2,1-2H3,(H,40,41)
• InChIKey: DHXCZPMXAJQUIO-UHFFFAOYSA-N
• XLogP: 1.09
• TPSA: 140.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.65
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-hydroxy-1-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]azetidin-3-yl]methyl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[[3-hydroxy-1-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]azetidin-3-yl]methyl]piperazine-1-carboxylic acid (CID 170327222) is 4-[[3-hydroxy-1-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]azetidin-3-yl]methyl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[[3-hydroxy-1-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]azetidin-3-yl]methyl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-[[3-hydroxy-1-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]azetidin-3-yl]methyl]piperazine-1-carboxylic acid is COc1ccc(CN2C(=O)CCC(n3c(=O)n(C)c4c(N5CC(O)(CN6CCN(C(=O)O)CC6)C5)cccc43)C2=O)cc1.

What is the InChIKey of 4-[[3-hydroxy-1-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]azetidin-3-yl]methyl]piperazine-1-carboxylic acid?

The InChIKey is DHXCZPMXAJQUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O7/c1-31-26-22(34-18-30(42,19-34)17-32-12-14-33(15-13-32)29(40)41)4-3-5-23(26)36(28(31)39)24-10-11-25(37)35(27(24)38)16-20-6-8-21(43-2)9-7-20/h3-9,24,42H,10-19H2,1-2H3,(H,40,41).

What are the key properties of 4-[[3-hydroxy-1-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]azetidin-3-yl]methyl]piperazine-1-carboxylic acid?

4-[[3-hydroxy-1-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]azetidin-3-yl]methyl]piperazine-1-carboxylic acid has a molecular weight of 592.65 g/mol, XLogP of 1.09, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-hydroxy-1-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]azetidin-3-yl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 170327222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).