[4-[(2R)-7-bromo-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)-methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]carbamic acid

C25H30BrN3O6 — CID 126482203

About [4-[(2R)-7-bromo-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)-methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]carbamic acid

[4-[(2R)-7-bromo-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)-methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]carbamic acid (PubChem CID 126482203) has the molecular formula C25H30BrN3O6 and a molecular weight of 548.43 g/mol. Its IUPAC name is [4-[(2R)-7-bromo-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)-methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]carbamic acid.

Molecular Properties

• Compound Name: [4-[(2R)-7-bromo-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)-methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]carbamic acid
• PubChem CID: 126482203
• Molecular Formula: C25H30BrN3O6
• Molecular Weight: 548.43 g/mol
• Exact Mass: 547.13
• IUPAC Name: [4-[(2R)-7-bromo-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)-methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]carbamic acid
• SMILES: Cc1cc(C)c(N(C)C(=O)c2cc(Br)c3c(c2C)O[C@@](C)(C2CCC(NC(=O)O)CC2)O3)c(=O)[nH]1
• InChI: InChI=1S/C25H30BrN3O6/c1-12-10-13(2)27-22(30)19(12)29(5)23(31)17-11-18(26)21-20(14(17)3)34-25(4,35-21)15-6-8-16(9-7-15)28-24(32)33/h10-11,15-16,28H,6-9H2,1-5H3,(H,27,30)(H,32,33)/t15?,16?,25-/m1/s1
• InChIKey: RXFBAWHZVGOBDA-ZLWIMJCWSA-N
• XLogP: 4.65
• TPSA: 120.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.43
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-7-bromo-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)-methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]carbamic acid?

The IUPAC name of [4-[(2R)-7-bromo-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)-methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]carbamic acid (CID 126482203) is [4-[(2R)-7-bromo-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)-methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]carbamic acid.

What is the SMILES notation for [4-[(2R)-7-bromo-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)-methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]carbamic acid?

The canonical SMILES for [4-[(2R)-7-bromo-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)-methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]carbamic acid is Cc1cc(C)c(N(C)C(=O)c2cc(Br)c3c(c2C)O[C@@](C)(C2CCC(NC(=O)O)CC2)O3)c(=O)[nH]1.

What is the InChIKey of [4-[(2R)-7-bromo-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)-methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]carbamic acid?

The InChIKey is RXFBAWHZVGOBDA-ZLWIMJCWSA-N. The full InChI is InChI=1S/C25H30BrN3O6/c1-12-10-13(2)27-22(30)19(12)29(5)23(31)17-11-18(26)21-20(14(17)3)34-25(4,35-21)15-6-8-16(9-7-15)28-24(32)33/h10-11,15-16,28H,6-9H2,1-5H3,(H,27,30)(H,32,33)/t15?,16?,25-/m1/s1.

What are the key properties of [4-[(2R)-7-bromo-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)-methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]carbamic acid?

[4-[(2R)-7-bromo-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)-methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]carbamic acid has a molecular weight of 548.43 g/mol, XLogP of 4.65, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2R)-7-bromo-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)-methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]carbamic acid is sourced from PubChem (CID 126482203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).