N-[(1S)-2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide

C24H19N5O5 — CID 136906234

IUPACN-[(1S)-2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
SMILESO=C(N[C@H](C(=O)N/N=C\c1ccc(O)cc1O)c1n[nH]c(=O)c2ccccc12)c1ccccc1
InChIInChI=1S/C24H19N5O5/c30-16-11-10-15(19(31)12-16)13-25-28-24(34)21(26-22(32)14-6-2-1-3-7-14)20-17-8-4-5-9-18(17)23(33)29-27-20/h1-13,21,30-31H,(H,26,32)(H,28,34)(H,29,33)/b25-13-/t21-/m0/s1
InChIKeyGULJHSFZGTYVKV-CLVGQAISSA-N
MW457.45 g/mol
LogP1.96
Rot. Bonds6

About N-[(1S)-2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide

N-[(1S)-2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide (PubChem CID 136906234) has the molecular formula C24H19N5O5 and a molecular weight of 457.45 g/mol. Its IUPAC name is N-[(1S)-2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide.

Molecular Properties

Compound NameN-[(1S)-2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
PubChem CID136906234
Molecular FormulaC24H19N5O5
Molecular Weight457.45 g/mol
Exact Mass457.14
IUPAC NameN-[(1S)-2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
SMILESO=C(N[C@H](C(=O)N/N=C\c1ccc(O)cc1O)c1n[nH]c(=O)c2ccccc12)c1ccccc1
InChIInChI=1S/C24H19N5O5/c30-16-11-10-15(19(31)12-16)13-25-28-24(34)21(26-22(32)14-6-2-1-3-7-14)20-17-8-4-5-9-18(17)23(33)29-27-20/h1-13,21,30-31H,(H,26,32)(H,28,34)(H,29,33)/b25-13-/t21-/m0/s1
InChIKeyGULJHSFZGTYVKV-CLVGQAISSA-N
XLogP1.96
TPSA156.77 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 51.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide?
The IUPAC name of N-[(1S)-2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide (CID 136906234) is N-[(1S)-2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide.
What is the SMILES notation for N-[(1S)-2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide?
The canonical SMILES for N-[(1S)-2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide is O=C(N[C@H](C(=O)N/N=C\c1ccc(O)cc1O)c1n[nH]c(=O)c2ccccc12)c1ccccc1.
What is the InChIKey of N-[(1S)-2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide?
The InChIKey is GULJHSFZGTYVKV-CLVGQAISSA-N. The full InChI is InChI=1S/C24H19N5O5/c30-16-11-10-15(19(31)12-16)13-25-28-24(34)21(26-22(32)14-6-2-1-3-7-14)20-17-8-4-5-9-18(17)23(33)29-27-20/h1-13,21,30-31H,(H,26,32)(H,28,34)(H,29,33)/b25-13-/t21-/m0/s1.
What are the key properties of N-[(1S)-2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide?
N-[(1S)-2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide has a molecular weight of 457.45 g/mol, XLogP of 1.96, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide is sourced from PubChem (CID 136906234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).