N-[(1S)-2-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide

C25H20N6O7 — CID 135899585

About N-[(1S)-2-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide

N-[(1S)-2-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide (PubChem CID 135899585) has the molecular formula C25H20N6O7 and a molecular weight of 516.47 g/mol. Its IUPAC name is N-[(1S)-2-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
• PubChem CID: 135899585
• Molecular Formula: C25H20N6O7
• Molecular Weight: 516.47 g/mol
• Exact Mass: 516.14
• IUPAC Name: N-[(1S)-2-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
• SMILES: COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)[C@@H](NC(=O)c2ccccc2)c2n[nH]c(=O)c3ccccc23)c1O
• InChI: InChI=1S/C25H20N6O7/c1-38-19-12-16(31(36)37)11-15(22(19)32)13-26-29-25(35)21(27-23(33)14-7-3-2-4-8-14)20-17-9-5-6-10-18(17)24(34)30-28-20/h2-13,21,32H,1H3,(H,27,33)(H,29,35)(H,30,34)/b26-13+/t21-/m0/s1
• InChIKey: FLKQGAXLEDXMQR-ZUICHYAESA-N
• XLogP: 2.17
• TPSA: 188.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.47
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide?

The IUPAC name of N-[(1S)-2-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide (CID 135899585) is N-[(1S)-2-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide.

What is the SMILES notation for N-[(1S)-2-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide?

The canonical SMILES for N-[(1S)-2-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide is COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)[C@@H](NC(=O)c2ccccc2)c2n[nH]c(=O)c3ccccc23)c1O.

What is the InChIKey of N-[(1S)-2-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide?

The InChIKey is FLKQGAXLEDXMQR-ZUICHYAESA-N. The full InChI is InChI=1S/C25H20N6O7/c1-38-19-12-16(31(36)37)11-15(22(19)32)13-26-29-25(35)21(27-23(33)14-7-3-2-4-8-14)20-17-9-5-6-10-18(17)24(34)30-28-20/h2-13,21,32H,1H3,(H,27,33)(H,29,35)(H,30,34)/b26-13+/t21-/m0/s1.

What are the key properties of N-[(1S)-2-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide?

N-[(1S)-2-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide has a molecular weight of 516.47 g/mol, XLogP of 2.17, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide is sourced from PubChem (CID 135899585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).