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

C25H32BrN3O4 — CID 126481864

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

2-[4-(aminomethyl)cyclohexyl]-7-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide (PubChem CID 126481864) has the molecular formula C25H32BrN3O4 and a molecular weight of 518.45 g/mol. Its IUPAC name is 2-[4-(aminomethyl)cyclohexyl]-7-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[4-(aminomethyl)cyclohexyl]-7-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide
• PubChem CID: 126481864
• Molecular Formula: C25H32BrN3O4
• Molecular Weight: 518.45 g/mol
• Exact Mass: 517.16
• IUPAC Name: 2-[4-(aminomethyl)cyclohexyl]-7-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide
• SMILES: Cc1cc(C)c(CNC(=O)c2cc(Br)c3c(c2C)OC(C)(C2CCC(CN)CC2)O3)c(=O)[nH]1
• InChI: InChI=1S/C25H32BrN3O4/c1-13-9-14(2)29-24(31)19(13)12-28-23(30)18-10-20(26)22-21(15(18)3)32-25(4,33-22)17-7-5-16(11-27)6-8-17/h9-10,16-17H,5-8,11-12,27H2,1-4H3,(H,28,30)(H,29,31)
• InChIKey: QHFYZAPFKORKPT-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 106.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.45
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[4-(aminomethyl)cyclohexyl]-7-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide (CID 126481864) is 2-[4-(aminomethyl)cyclohexyl]-7-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide.

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

The canonical SMILES for 2-[4-(aminomethyl)cyclohexyl]-7-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide is Cc1cc(C)c(CNC(=O)c2cc(Br)c3c(c2C)OC(C)(C2CCC(CN)CC2)O3)c(=O)[nH]1.

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

The InChIKey is QHFYZAPFKORKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BrN3O4/c1-13-9-14(2)29-24(31)19(13)12-28-23(30)18-10-20(26)22-21(15(18)3)32-25(4,33-22)17-7-5-16(11-27)6-8-17/h9-10,16-17H,5-8,11-12,27H2,1-4H3,(H,28,30)(H,29,31).

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

2-[4-(aminomethyl)cyclohexyl]-7-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 518.45 g/mol, XLogP of 4.25, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(aminomethyl)cyclohexyl]-7-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 126481864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).