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

C29H31N5O5 — CID 10218128

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

N-[[5-(1-methylpiperidin-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide (PubChem CID 10218128) has the molecular formula C29H31N5O5 and a molecular weight of 529.60 g/mol. Its IUPAC name is N-[[5-(1-methylpiperidin-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-methylpiperidin-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
• PubChem CID: 10218128
• Molecular Formula: C29H31N5O5
• Molecular Weight: 529.60 g/mol
• Exact Mass: 529.23
• IUPAC Name: N-[[5-(1-methylpiperidin-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)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
• InChI: InChI=1S/C29H31N5O5/c1-18-15-20(23-5-3-4-6-24(23)31-18)16-39-22-9-7-19(8-10-22)25(35)30-17-29(21-11-13-34(2)14-12-21)26(36)32-28(38)33-27(29)37/h3-10,15,21H,11-14,16-17H2,1-2H3,(H,30,35)(H2,32,33,36,37,38)
• InChIKey: WUUXXJBNJKDVJH-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 129.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.60
LogP ≤ 5	2.55
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-methylpiperidin-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-methylpiperidin-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide (CID 10218128) is N-[[5-(1-methylpiperidin-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-methylpiperidin-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-methylpiperidin-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)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1.

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

The InChIKey is WUUXXJBNJKDVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O5/c1-18-15-20(23-5-3-4-6-24(23)31-18)16-39-22-9-7-19(8-10-22)25(35)30-17-29(21-11-13-34(2)14-12-21)26(36)32-28(38)33-27(29)37/h3-10,15,21H,11-14,16-17H2,1-2H3,(H,30,35)(H2,32,33,36,37,38).

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

N-[[5-(1-methylpiperidin-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide has a molecular weight of 529.60 g/mol, XLogP of 2.55, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(1-methylpiperidin-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide is sourced from PubChem (CID 10218128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).