4-[(2-methylquinolin-4-yl)methoxy]-N-[[2,4,6-trioxo-5-[4-(pyridine-3-carbonyl)piperazin-1-yl]-1,3-diazinan-5-yl]methyl]benzamide

C33H31N7O6 — CID 10312372

About 4-[(2-methylquinolin-4-yl)methoxy]-N-[[2,4,6-trioxo-5-[4-(pyridine-3-carbonyl)piperazin-1-yl]-1,3-diazinan-5-yl]methyl]benzamide

4-[(2-methylquinolin-4-yl)methoxy]-N-[[2,4,6-trioxo-5-[4-(pyridine-3-carbonyl)piperazin-1-yl]-1,3-diazinan-5-yl]methyl]benzamide (PubChem CID 10312372) has the molecular formula C33H31N7O6 and a molecular weight of 621.65 g/mol. Its IUPAC name is 4-[(2-methylquinolin-4-yl)methoxy]-N-[[2,4,6-trioxo-5-[4-(pyridine-3-carbonyl)piperazin-1-yl]-1,3-diazinan-5-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-[(2-methylquinolin-4-yl)methoxy]-N-[[2,4,6-trioxo-5-[4-(pyridine-3-carbonyl)piperazin-1-yl]-1,3-diazinan-5-yl]methyl]benzamide
• PubChem CID: 10312372
• Molecular Formula: C33H31N7O6
• Molecular Weight: 621.65 g/mol
• Exact Mass: 621.23
• IUPAC Name: 4-[(2-methylquinolin-4-yl)methoxy]-N-[[2,4,6-trioxo-5-[4-(pyridine-3-carbonyl)piperazin-1-yl]-1,3-diazinan-5-yl]methyl]benzamide
• SMILES: Cc1cc(COc2ccc(C(=O)NCC3(N4CCN(C(=O)c5cccnc5)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
• InChI: InChI=1S/C33H31N7O6/c1-21-17-24(26-6-2-3-7-27(26)36-21)19-46-25-10-8-22(9-11-25)28(41)35-20-33(30(43)37-32(45)38-31(33)44)40-15-13-39(14-16-40)29(42)23-5-4-12-34-18-23/h2-12,17-18H,13-16,19-20H2,1H3,(H,35,41)(H2,37,38,43,44,45)
• InChIKey: HLZGHZBDUQUWJL-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 162.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.65
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylquinolin-4-yl)methoxy]-N-[[2,4,6-trioxo-5-[4-(pyridine-3-carbonyl)piperazin-1-yl]-1,3-diazinan-5-yl]methyl]benzamide?

The IUPAC name of 4-[(2-methylquinolin-4-yl)methoxy]-N-[[2,4,6-trioxo-5-[4-(pyridine-3-carbonyl)piperazin-1-yl]-1,3-diazinan-5-yl]methyl]benzamide (CID 10312372) is 4-[(2-methylquinolin-4-yl)methoxy]-N-[[2,4,6-trioxo-5-[4-(pyridine-3-carbonyl)piperazin-1-yl]-1,3-diazinan-5-yl]methyl]benzamide.

What is the SMILES notation for 4-[(2-methylquinolin-4-yl)methoxy]-N-[[2,4,6-trioxo-5-[4-(pyridine-3-carbonyl)piperazin-1-yl]-1,3-diazinan-5-yl]methyl]benzamide?

The canonical SMILES for 4-[(2-methylquinolin-4-yl)methoxy]-N-[[2,4,6-trioxo-5-[4-(pyridine-3-carbonyl)piperazin-1-yl]-1,3-diazinan-5-yl]methyl]benzamide is Cc1cc(COc2ccc(C(=O)NCC3(N4CCN(C(=O)c5cccnc5)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1.

What is the InChIKey of 4-[(2-methylquinolin-4-yl)methoxy]-N-[[2,4,6-trioxo-5-[4-(pyridine-3-carbonyl)piperazin-1-yl]-1,3-diazinan-5-yl]methyl]benzamide?

The InChIKey is HLZGHZBDUQUWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N7O6/c1-21-17-24(26-6-2-3-7-27(26)36-21)19-46-25-10-8-22(9-11-25)28(41)35-20-33(30(43)37-32(45)38-31(33)44)40-15-13-39(14-16-40)29(42)23-5-4-12-34-18-23/h2-12,17-18H,13-16,19-20H2,1H3,(H,35,41)(H2,37,38,43,44,45).

What are the key properties of 4-[(2-methylquinolin-4-yl)methoxy]-N-[[2,4,6-trioxo-5-[4-(pyridine-3-carbonyl)piperazin-1-yl]-1,3-diazinan-5-yl]methyl]benzamide?

4-[(2-methylquinolin-4-yl)methoxy]-N-[[2,4,6-trioxo-5-[4-(pyridine-3-carbonyl)piperazin-1-yl]-1,3-diazinan-5-yl]methyl]benzamide has a molecular weight of 621.65 g/mol, XLogP of 1.81, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-methylquinolin-4-yl)methoxy]-N-[[2,4,6-trioxo-5-[4-(pyridine-3-carbonyl)piperazin-1-yl]-1,3-diazinan-5-yl]methyl]benzamide is sourced from PubChem (CID 10312372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).