N-(2-aminophenyl)-6-[5-hydroxy-1,3-dioxo-6-(piperidin-1-ylmethyl)benzo[de]isoquinolin-2-yl]hexanamide

C30H34N4O4 — CID 5048

About N-(2-aminophenyl)-6-[5-hydroxy-1,3-dioxo-6-(piperidin-1-ylmethyl)benzo[de]isoquinolin-2-yl]hexanamide

N-(2-aminophenyl)-6-[5-hydroxy-1,3-dioxo-6-(piperidin-1-ylmethyl)benzo[de]isoquinolin-2-yl]hexanamide (PubChem CID 5048) has the molecular formula C30H34N4O4 and a molecular weight of 514.63 g/mol. Its IUPAC name is N-(2-aminophenyl)-6-[5-hydroxy-1,3-dioxo-6-(piperidin-1-ylmethyl)benzo[de]isoquinolin-2-yl]hexanamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-6-[5-hydroxy-1,3-dioxo-6-(piperidin-1-ylmethyl)benzo[de]isoquinolin-2-yl]hexanamide
• PubChem CID: 5048
• Molecular Formula: C30H34N4O4
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.26
• IUPAC Name: N-(2-aminophenyl)-6-[5-hydroxy-1,3-dioxo-6-(piperidin-1-ylmethyl)benzo[de]isoquinolin-2-yl]hexanamide
• SMILES: Nc1ccccc1NC(=O)CCCCCN1C(=O)c2cccc3c(CN4CCCCC4)c(O)cc(c23)C1=O
• InChI: InChI=1S/C30H34N4O4/c31-24-12-4-5-13-25(24)32-27(36)14-3-1-8-17-34-29(37)21-11-9-10-20-23(19-33-15-6-2-7-16-33)26(35)18-22(28(20)21)30(34)38/h4-5,9-13,18,35H,1-3,6-8,14-17,19,31H2,(H,32,36)
• InChIKey: ICTBILHZNDIZIF-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 115.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-6-[5-hydroxy-1,3-dioxo-6-(piperidin-1-ylmethyl)benzo[de]isoquinolin-2-yl]hexanamide?

The IUPAC name of N-(2-aminophenyl)-6-[5-hydroxy-1,3-dioxo-6-(piperidin-1-ylmethyl)benzo[de]isoquinolin-2-yl]hexanamide (CID 5048) is N-(2-aminophenyl)-6-[5-hydroxy-1,3-dioxo-6-(piperidin-1-ylmethyl)benzo[de]isoquinolin-2-yl]hexanamide.

What is the SMILES notation for N-(2-aminophenyl)-6-[5-hydroxy-1,3-dioxo-6-(piperidin-1-ylmethyl)benzo[de]isoquinolin-2-yl]hexanamide?

The canonical SMILES for N-(2-aminophenyl)-6-[5-hydroxy-1,3-dioxo-6-(piperidin-1-ylmethyl)benzo[de]isoquinolin-2-yl]hexanamide is Nc1ccccc1NC(=O)CCCCCN1C(=O)c2cccc3c(CN4CCCCC4)c(O)cc(c23)C1=O.

What is the InChIKey of N-(2-aminophenyl)-6-[5-hydroxy-1,3-dioxo-6-(piperidin-1-ylmethyl)benzo[de]isoquinolin-2-yl]hexanamide?

The InChIKey is ICTBILHZNDIZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O4/c31-24-12-4-5-13-25(24)32-27(36)14-3-1-8-17-34-29(37)21-11-9-10-20-23(19-33-15-6-2-7-16-33)26(35)18-22(28(20)21)30(34)38/h4-5,9-13,18,35H,1-3,6-8,14-17,19,31H2,(H,32,36).

What are the key properties of N-(2-aminophenyl)-6-[5-hydroxy-1,3-dioxo-6-(piperidin-1-ylmethyl)benzo[de]isoquinolin-2-yl]hexanamide?

N-(2-aminophenyl)-6-[5-hydroxy-1,3-dioxo-6-(piperidin-1-ylmethyl)benzo[de]isoquinolin-2-yl]hexanamide has a molecular weight of 514.63 g/mol, XLogP of 4.91, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-6-[5-hydroxy-1,3-dioxo-6-(piperidin-1-ylmethyl)benzo[de]isoquinolin-2-yl]hexanamide is sourced from PubChem (CID 5048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).