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

C30H34N6O5 — CID 10175077

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

4-[(2-methylquinolin-4-yl)methoxy]-N-[[2,4,6-trioxo-5-(4-propan-2-ylpiperazin-1-yl)-1,3-diazinan-5-yl]methyl]benzamide (PubChem CID 10175077) has the molecular formula C30H34N6O5 and a molecular weight of 558.64 g/mol. Its IUPAC name is 4-[(2-methylquinolin-4-yl)methoxy]-N-[[2,4,6-trioxo-5-(4-propan-2-ylpiperazin-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-propan-2-ylpiperazin-1-yl)-1,3-diazinan-5-yl]methyl]benzamide
• PubChem CID: 10175077
• Molecular Formula: C30H34N6O5
• Molecular Weight: 558.64 g/mol
• Exact Mass: 558.26
• IUPAC Name: 4-[(2-methylquinolin-4-yl)methoxy]-N-[[2,4,6-trioxo-5-(4-propan-2-ylpiperazin-1-yl)-1,3-diazinan-5-yl]methyl]benzamide
• SMILES: Cc1cc(COc2ccc(C(=O)NCC3(N4CCN(C(C)C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
• InChI: InChI=1S/C30H34N6O5/c1-19(2)35-12-14-36(15-13-35)30(27(38)33-29(40)34-28(30)39)18-31-26(37)21-8-10-23(11-9-21)41-17-22-16-20(3)32-25-7-5-4-6-24(22)25/h4-11,16,19H,12-15,17-18H2,1-3H3,(H,31,37)(H2,33,34,38,39,40)
• InChIKey: NIJRSBKAMIDLFF-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 132.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-propan-2-ylpiperazin-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-propan-2-ylpiperazin-1-yl)-1,3-diazinan-5-yl]methyl]benzamide (CID 10175077) is 4-[(2-methylquinolin-4-yl)methoxy]-N-[[2,4,6-trioxo-5-(4-propan-2-ylpiperazin-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-propan-2-ylpiperazin-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-propan-2-ylpiperazin-1-yl)-1,3-diazinan-5-yl]methyl]benzamide is Cc1cc(COc2ccc(C(=O)NCC3(N4CCN(C(C)C)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-propan-2-ylpiperazin-1-yl)-1,3-diazinan-5-yl]methyl]benzamide?

The InChIKey is NIJRSBKAMIDLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O5/c1-19(2)35-12-14-36(15-13-35)30(27(38)33-29(40)34-28(30)39)18-31-26(37)21-8-10-23(11-9-21)41-17-22-16-20(3)32-25-7-5-4-6-24(22)25/h4-11,16,19H,12-15,17-18H2,1-3H3,(H,31,37)(H2,33,34,38,39,40).

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

4-[(2-methylquinolin-4-yl)methoxy]-N-[[2,4,6-trioxo-5-(4-propan-2-ylpiperazin-1-yl)-1,3-diazinan-5-yl]methyl]benzamide has a molecular weight of 558.64 g/mol, XLogP of 1.98, 8 rotatable bonds, 3 hydrogen bond donors, and 8 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-propan-2-ylpiperazin-1-yl)-1,3-diazinan-5-yl]methyl]benzamide is sourced from PubChem (CID 10175077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).