5-bromo-N-[(4,6-dimethyl-2,5-dihydropyridin-3-yl)methyl]-2-methyl-3-[methyl-(3-pentan-2-ylcyclopentyl)amino]benzamide

C27H40BrN3O — CID 123652850

About 5-bromo-N-[(4,6-dimethyl-2,5-dihydropyridin-3-yl)methyl]-2-methyl-3-[methyl-(3-pentan-2-ylcyclopentyl)amino]benzamide

5-bromo-N-[(4,6-dimethyl-2,5-dihydropyridin-3-yl)methyl]-2-methyl-3-[methyl-(3-pentan-2-ylcyclopentyl)amino]benzamide (PubChem CID 123652850) has the molecular formula C27H40BrN3O and a molecular weight of 502.54 g/mol. Its IUPAC name is 5-bromo-N-[(4,6-dimethyl-2,5-dihydropyridin-3-yl)methyl]-2-methyl-3-[methyl-(3-pentan-2-ylcyclopentyl)amino]benzamide.

Molecular Properties

• Compound Name: 5-bromo-N-[(4,6-dimethyl-2,5-dihydropyridin-3-yl)methyl]-2-methyl-3-[methyl-(3-pentan-2-ylcyclopentyl)amino]benzamide
• PubChem CID: 123652850
• Molecular Formula: C27H40BrN3O
• Molecular Weight: 502.54 g/mol
• Exact Mass: 501.24
• IUPAC Name: 5-bromo-N-[(4,6-dimethyl-2,5-dihydropyridin-3-yl)methyl]-2-methyl-3-[methyl-(3-pentan-2-ylcyclopentyl)amino]benzamide
• SMILES: CCCC(C)C1CCC(N(C)c2cc(Br)cc(C(=O)NCC3=C(C)CC(C)=NC3)c2C)C1
• InChI: InChI=1S/C27H40BrN3O/c1-7-8-17(2)21-9-10-24(12-21)31(6)26-14-23(28)13-25(20(26)5)27(32)30-16-22-15-29-19(4)11-18(22)3/h13-14,17,21,24H,7-12,15-16H2,1-6H3,(H,30,32)
• InChIKey: LMNQVVCKXQWEQX-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 44.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.54
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(4,6-dimethyl-2,5-dihydropyridin-3-yl)methyl]-2-methyl-3-[methyl-(3-pentan-2-ylcyclopentyl)amino]benzamide?

The IUPAC name of 5-bromo-N-[(4,6-dimethyl-2,5-dihydropyridin-3-yl)methyl]-2-methyl-3-[methyl-(3-pentan-2-ylcyclopentyl)amino]benzamide (CID 123652850) is 5-bromo-N-[(4,6-dimethyl-2,5-dihydropyridin-3-yl)methyl]-2-methyl-3-[methyl-(3-pentan-2-ylcyclopentyl)amino]benzamide.

What is the SMILES notation for 5-bromo-N-[(4,6-dimethyl-2,5-dihydropyridin-3-yl)methyl]-2-methyl-3-[methyl-(3-pentan-2-ylcyclopentyl)amino]benzamide?

The canonical SMILES for 5-bromo-N-[(4,6-dimethyl-2,5-dihydropyridin-3-yl)methyl]-2-methyl-3-[methyl-(3-pentan-2-ylcyclopentyl)amino]benzamide is CCCC(C)C1CCC(N(C)c2cc(Br)cc(C(=O)NCC3=C(C)CC(C)=NC3)c2C)C1.

What is the InChIKey of 5-bromo-N-[(4,6-dimethyl-2,5-dihydropyridin-3-yl)methyl]-2-methyl-3-[methyl-(3-pentan-2-ylcyclopentyl)amino]benzamide?

The InChIKey is LMNQVVCKXQWEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40BrN3O/c1-7-8-17(2)21-9-10-24(12-21)31(6)26-14-23(28)13-25(20(26)5)27(32)30-16-22-15-29-19(4)11-18(22)3/h13-14,17,21,24H,7-12,15-16H2,1-6H3,(H,30,32).

What are the key properties of 5-bromo-N-[(4,6-dimethyl-2,5-dihydropyridin-3-yl)methyl]-2-methyl-3-[methyl-(3-pentan-2-ylcyclopentyl)amino]benzamide?

5-bromo-N-[(4,6-dimethyl-2,5-dihydropyridin-3-yl)methyl]-2-methyl-3-[methyl-(3-pentan-2-ylcyclopentyl)amino]benzamide has a molecular weight of 502.54 g/mol, XLogP of 6.71, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[(4,6-dimethyl-2,5-dihydropyridin-3-yl)methyl]-2-methyl-3-[methyl-(3-pentan-2-ylcyclopentyl)amino]benzamide is sourced from PubChem (CID 123652850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).