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

C26H32BrN3O6 — CID 126482229

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

[4-[[7-bromo-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)-methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]methyl]cyclohexyl]carbamic acid (PubChem CID 126482229) has the molecular formula C26H32BrN3O6 and a molecular weight of 562.46 g/mol. Its IUPAC name is [4-[[7-bromo-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)-methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]methyl]cyclohexyl]carbamic acid.

Molecular Properties

• Compound Name: [4-[[7-bromo-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)-methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]methyl]cyclohexyl]carbamic acid
• PubChem CID: 126482229
• Molecular Formula: C26H32BrN3O6
• Molecular Weight: 562.46 g/mol
• Exact Mass: 561.15
• IUPAC Name: [4-[[7-bromo-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)-methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]methyl]cyclohexyl]carbamic acid
• SMILES: Cc1cc(C)c(N(C)C(=O)c2cc(Br)c3c(c2C)OC(C)(CC2CCC(NC(=O)O)CC2)O3)c(=O)[nH]1
• InChI: InChI=1S/C26H32BrN3O6/c1-13-10-14(2)28-23(31)20(13)30(5)24(32)18-11-19(27)22-21(15(18)3)35-26(4,36-22)12-16-6-8-17(9-7-16)29-25(33)34/h10-11,16-17,29H,6-9,12H2,1-5H3,(H,28,31)(H,33,34)
• InChIKey: QBIUQZWKRLECAO-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 120.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.46
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [4-[[7-bromo-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)-methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]methyl]cyclohexyl]carbamic acid (CID 126482229) is [4-[[7-bromo-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)-methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]methyl]cyclohexyl]carbamic acid.

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

The canonical SMILES for [4-[[7-bromo-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)-methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]methyl]cyclohexyl]carbamic acid is Cc1cc(C)c(N(C)C(=O)c2cc(Br)c3c(c2C)OC(C)(CC2CCC(NC(=O)O)CC2)O3)c(=O)[nH]1.

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

The InChIKey is QBIUQZWKRLECAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BrN3O6/c1-13-10-14(2)28-23(31)20(13)30(5)24(32)18-11-19(27)22-21(15(18)3)35-26(4,36-22)12-16-6-8-17(9-7-16)29-25(33)34/h10-11,16-17,29H,6-9,12H2,1-5H3,(H,28,31)(H,33,34).

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

[4-[[7-bromo-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)-methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]methyl]cyclohexyl]carbamic acid has a molecular weight of 562.46 g/mol, XLogP of 5.04, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[7-bromo-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)-methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]methyl]cyclohexyl]carbamic acid is sourced from PubChem (CID 126482229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).