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

C25H30FN3O6 — CID 126482252

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

[4-[5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-7-fluoro-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]carbamic acid (PubChem CID 126482252) has the molecular formula C25H30FN3O6 and a molecular weight of 487.53 g/mol. Its IUPAC name is [4-[5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-7-fluoro-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]carbamic acid.

Molecular Properties

• Compound Name: [4-[5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-7-fluoro-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]carbamic acid
• PubChem CID: 126482252
• Molecular Formula: C25H30FN3O6
• Molecular Weight: 487.53 g/mol
• Exact Mass: 487.21
• IUPAC Name: [4-[5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-7-fluoro-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]carbamic acid
• SMILES: Cc1cc(C)c(CNC(=O)c2cc(F)c3c(c2C)OC(C)(C2CCC(NC(=O)O)CC2)O3)c(=O)[nH]1
• InChI: InChI=1S/C25H30FN3O6/c1-12-9-13(2)28-23(31)18(12)11-27-22(30)17-10-19(26)21-20(14(17)3)34-25(4,35-21)15-5-7-16(8-6-15)29-24(32)33/h9-10,15-16,29H,5-8,11H2,1-4H3,(H,27,30)(H,28,31)(H,32,33)
• InChIKey: GMKPMMNMNNGGIW-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 129.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.53
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [4-[5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-7-fluoro-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]carbamic acid (CID 126482252) is [4-[5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-7-fluoro-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]carbamic acid.

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

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

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

The InChIKey is GMKPMMNMNNGGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O6/c1-12-9-13(2)28-23(31)18(12)11-27-22(30)17-10-19(26)21-20(14(17)3)34-25(4,35-21)15-5-7-16(8-6-15)29-24(32)33/h9-10,15-16,29H,5-8,11H2,1-4H3,(H,27,30)(H,28,31)(H,32,33).

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

[4-[5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-7-fluoro-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]carbamic acid has a molecular weight of 487.53 g/mol, XLogP of 3.68, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-7-fluoro-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]carbamic acid is sourced from PubChem (CID 126482252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).