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

C33H37N5O6 — CID 10129190

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

N-[[5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide (PubChem CID 10129190) has the molecular formula C33H37N5O6 and a molecular weight of 599.69 g/mol. Its IUPAC name is N-[[5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide.

Molecular Properties

• Compound Name: N-[[5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
• PubChem CID: 10129190
• Molecular Formula: C33H37N5O6
• Molecular Weight: 599.69 g/mol
• Exact Mass: 599.27
• IUPAC Name: N-[[5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
• SMILES: Cc1cc(COc2ccc(C(=O)NCC3(C4CCN(C(=O)C(C)(C)C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
• InChI: InChI=1S/C33H37N5O6/c1-20-17-22(25-7-5-6-8-26(25)35-20)18-44-24-11-9-21(10-12-24)27(39)34-19-33(28(40)36-31(43)37-29(33)41)23-13-15-38(16-14-23)30(42)32(2,3)4/h5-12,17,23H,13-16,18-19H2,1-4H3,(H,34,39)(H2,36,37,40,41,43)
• InChIKey: WFZMQTYFKFRTGC-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 146.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.69
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[[5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide (CID 10129190) is N-[[5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide.

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

The canonical SMILES for N-[[5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide is Cc1cc(COc2ccc(C(=O)NCC3(C4CCN(C(=O)C(C)(C)C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1.

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

The InChIKey is WFZMQTYFKFRTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O6/c1-20-17-22(25-7-5-6-8-26(25)35-20)18-44-24-11-9-21(10-12-24)27(39)34-19-33(28(40)36-31(43)37-29(33)41)23-13-15-38(16-14-23)30(42)32(2,3)4/h5-12,17,23H,13-16,18-19H2,1-4H3,(H,34,39)(H2,36,37,40,41,43).

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

N-[[5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide has a molecular weight of 599.69 g/mol, XLogP of 3.49, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide is sourced from PubChem (CID 10129190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).