6-amino-5-chloro-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide;1-(bromomethyl)-4-methylbenzene

C28H34BrClN4O2 — CID 70038123

About 6-amino-5-chloro-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide;1-(bromomethyl)-4-methylbenzene

6-amino-5-chloro-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide;1-(bromomethyl)-4-methylbenzene (PubChem CID 70038123) has the molecular formula C28H34BrClN4O2 and a molecular weight of 573.96 g/mol. Its IUPAC name is 6-amino-5-chloro-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide;1-(bromomethyl)-4-methylbenzene.

Molecular Properties

• Compound Name: 6-amino-5-chloro-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide;1-(bromomethyl)-4-methylbenzene
• PubChem CID: 70038123
• Molecular Formula: C28H34BrClN4O2
• Molecular Weight: 573.96 g/mol
• Exact Mass: 572.16
• IUPAC Name: 6-amino-5-chloro-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide;1-(bromomethyl)-4-methylbenzene
• SMILES: Cc1ccc(CBr)cc1.Cc1ccc(CN2CCC(CNC(=O)c3cc(Cl)c(N)[nH]c3=O)CC2)cc1
• InChI: InChI=1S/C20H25ClN4O2.C8H9Br/c1-13-2-4-15(5-3-13)12-25-8-6-14(7-9-25)11-23-19(26)16-10-17(21)18(22)24-20(16)27;1-7-2-4-8(6-9)5-3-7/h2-5,10,14H,6-9,11-12H2,1H3,(H,23,26)(H3,22,24,27);2-5H,6H2,1H3
• InChIKey: FDZADSYDJUILED-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 91.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.96
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-chloro-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide;1-(bromomethyl)-4-methylbenzene?

The IUPAC name of 6-amino-5-chloro-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide;1-(bromomethyl)-4-methylbenzene (CID 70038123) is 6-amino-5-chloro-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide;1-(bromomethyl)-4-methylbenzene.

What is the SMILES notation for 6-amino-5-chloro-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide;1-(bromomethyl)-4-methylbenzene?

The canonical SMILES for 6-amino-5-chloro-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide;1-(bromomethyl)-4-methylbenzene is Cc1ccc(CBr)cc1.Cc1ccc(CN2CCC(CNC(=O)c3cc(Cl)c(N)[nH]c3=O)CC2)cc1.

What is the InChIKey of 6-amino-5-chloro-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide;1-(bromomethyl)-4-methylbenzene?

The InChIKey is FDZADSYDJUILED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O2.C8H9Br/c1-13-2-4-15(5-3-13)12-25-8-6-14(7-9-25)11-23-19(26)16-10-17(21)18(22)24-20(16)27;1-7-2-4-8(6-9)5-3-7/h2-5,10,14H,6-9,11-12H2,1H3,(H,23,26)(H3,22,24,27);2-5H,6H2,1H3.

What are the key properties of 6-amino-5-chloro-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide;1-(bromomethyl)-4-methylbenzene?

6-amino-5-chloro-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide;1-(bromomethyl)-4-methylbenzene has a molecular weight of 573.96 g/mol, XLogP of 5.45, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-5-chloro-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide;1-(bromomethyl)-4-methylbenzene is sourced from PubChem (CID 70038123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).