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

C30H38BrClN4O2 — CID 70035871

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

6-amino-5-chloro-N-[[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide;1-(bromomethyl)-3,5-dimethylbenzene (PubChem CID 70035871) has the molecular formula C30H38BrClN4O2 and a molecular weight of 602.02 g/mol. Its IUPAC name is 6-amino-5-chloro-N-[[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide;1-(bromomethyl)-3,5-dimethylbenzene.

Molecular Properties

• Compound Name: 6-amino-5-chloro-N-[[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide;1-(bromomethyl)-3,5-dimethylbenzene
• PubChem CID: 70035871
• Molecular Formula: C30H38BrClN4O2
• Molecular Weight: 602.02 g/mol
• Exact Mass: 600.19
• IUPAC Name: 6-amino-5-chloro-N-[[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide;1-(bromomethyl)-3,5-dimethylbenzene
• SMILES: Cc1cc(C)cc(CBr)c1.Cc1cc(C)cc(CN2CCC(CNC(=O)c3cc(Cl)c(N)[nH]c3=O)CC2)c1
• InChI: InChI=1S/C21H27ClN4O2.C9H11Br/c1-13-7-14(2)9-16(8-13)12-26-5-3-15(4-6-26)11-24-20(27)17-10-18(22)19(23)25-21(17)28;1-7-3-8(2)5-9(4-7)6-10/h7-10,15H,3-6,11-12H2,1-2H3,(H,24,27)(H3,23,25,28);3-5H,6H2,1-2H3
• InChIKey: RFYCOMMPEPGIIF-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 91.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.02
LogP ≤ 5	6.07
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-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide;1-(bromomethyl)-3,5-dimethylbenzene?

The IUPAC name of 6-amino-5-chloro-N-[[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide;1-(bromomethyl)-3,5-dimethylbenzene (CID 70035871) is 6-amino-5-chloro-N-[[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide;1-(bromomethyl)-3,5-dimethylbenzene.

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

The canonical SMILES for 6-amino-5-chloro-N-[[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide;1-(bromomethyl)-3,5-dimethylbenzene is Cc1cc(C)cc(CBr)c1.Cc1cc(C)cc(CN2CCC(CNC(=O)c3cc(Cl)c(N)[nH]c3=O)CC2)c1.

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

The InChIKey is RFYCOMMPEPGIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O2.C9H11Br/c1-13-7-14(2)9-16(8-13)12-26-5-3-15(4-6-26)11-24-20(27)17-10-18(22)19(23)25-21(17)28;1-7-3-8(2)5-9(4-7)6-10/h7-10,15H,3-6,11-12H2,1-2H3,(H,24,27)(H3,23,25,28);3-5H,6H2,1-2H3.

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

6-amino-5-chloro-N-[[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide;1-(bromomethyl)-3,5-dimethylbenzene has a molecular weight of 602.02 g/mol, XLogP of 6.07, 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-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide;1-(bromomethyl)-3,5-dimethylbenzene is sourced from PubChem (CID 70035871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).