7-bromo-2-[4-(dimethylamino)cyclohexyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide

C26H34BrN3O5 — CID 126482128

About 7-bromo-2-[4-(dimethylamino)cyclohexyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide

7-bromo-2-[4-(dimethylamino)cyclohexyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide (PubChem CID 126482128) has the molecular formula C26H34BrN3O5 and a molecular weight of 548.48 g/mol. Its IUPAC name is 7-bromo-2-[4-(dimethylamino)cyclohexyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: 7-bromo-2-[4-(dimethylamino)cyclohexyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide
• PubChem CID: 126482128
• Molecular Formula: C26H34BrN3O5
• Molecular Weight: 548.48 g/mol
• Exact Mass: 547.17
• IUPAC Name: 7-bromo-2-[4-(dimethylamino)cyclohexyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide
• SMILES: COc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(Br)c2c(c1C)OC(C)(C1CCC(N(C)C)CC1)O2
• InChI: InChI=1S/C26H34BrN3O5/c1-14-11-21(33-6)19(25(32)29-14)13-28-24(31)18-12-20(27)23-22(15(18)2)34-26(3,35-23)16-7-9-17(10-8-16)30(4)5/h11-12,16-17H,7-10,13H2,1-6H3,(H,28,31)(H,29,32)
• InChIKey: ZUAVXGBFZMAUFJ-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 92.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.48
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[4-(dimethylamino)cyclohexyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide?

The IUPAC name of 7-bromo-2-[4-(dimethylamino)cyclohexyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide (CID 126482128) is 7-bromo-2-[4-(dimethylamino)cyclohexyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for 7-bromo-2-[4-(dimethylamino)cyclohexyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for 7-bromo-2-[4-(dimethylamino)cyclohexyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide is COc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(Br)c2c(c1C)OC(C)(C1CCC(N(C)C)CC1)O2.

What is the InChIKey of 7-bromo-2-[4-(dimethylamino)cyclohexyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide?

The InChIKey is ZUAVXGBFZMAUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34BrN3O5/c1-14-11-21(33-6)19(25(32)29-14)13-28-24(31)18-12-20(27)23-22(15(18)2)34-26(3,35-23)16-7-9-17(10-8-16)30(4)5/h11-12,16-17H,7-10,13H2,1-6H3,(H,28,31)(H,29,32).

What are the key properties of 7-bromo-2-[4-(dimethylamino)cyclohexyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide?

7-bromo-2-[4-(dimethylamino)cyclohexyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 548.48 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-2-[4-(dimethylamino)cyclohexyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 126482128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).