4-oxo-3-pentyl-N-[(Z)-quinoxalin-2-ylmethylideneamino]phthalazine-1-carboxamide

C23H22N6O2 — CID 9240080

IUPAC4-oxo-3-pentyl-N-[(Z)-quinoxalin-2-ylmethylideneamino]phthalazine-1-carboxamide
SMILESCCCCCn1nc(C(=O)N/N=C\c2cnc3ccccc3n2)c2ccccc2c1=O
InChIInChI=1S/C23H22N6O2/c1-2-3-8-13-29-23(31)18-10-5-4-9-17(18)21(28-29)22(30)27-25-15-16-14-24-19-11-6-7-12-20(19)26-16/h4-7,9-12,14-15H,2-3,8,13H2,1H3,(H,27,30)/b25-15-
InChIKeyHEGLQLDFBACFRZ-MYYYXRDXSA-N
MW414.47 g/mol
LogP3.29
Rot. Bonds7

About 4-oxo-3-pentyl-N-[(Z)-quinoxalin-2-ylmethylideneamino]phthalazine-1-carboxamide

4-oxo-3-pentyl-N-[(Z)-quinoxalin-2-ylmethylideneamino]phthalazine-1-carboxamide (PubChem CID 9240080) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 4-oxo-3-pentyl-N-[(Z)-quinoxalin-2-ylmethylideneamino]phthalazine-1-carboxamide.

Molecular Properties

Compound Name4-oxo-3-pentyl-N-[(Z)-quinoxalin-2-ylmethylideneamino]phthalazine-1-carboxamide
PubChem CID9240080
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name4-oxo-3-pentyl-N-[(Z)-quinoxalin-2-ylmethylideneamino]phthalazine-1-carboxamide
SMILESCCCCCn1nc(C(=O)N/N=C\c2cnc3ccccc3n2)c2ccccc2c1=O
InChIInChI=1S/C23H22N6O2/c1-2-3-8-13-29-23(31)18-10-5-4-9-17(18)21(28-29)22(30)27-25-15-16-14-24-19-11-6-7-12-20(19)26-16/h4-7,9-12,14-15H,2-3,8,13H2,1H3,(H,27,30)/b25-15-
InChIKeyHEGLQLDFBACFRZ-MYYYXRDXSA-N
XLogP3.29
TPSA102.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 135673619
N-[(4-hydroxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 4848282
3-butyl-N-[(E)-1H-indol-3-ylmethylideneamino]-4-oxophthalazine-1-carboxamide
CID 135582496
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 135673629
N-[(Z)-(4-methoxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 6218782
N-(3-aminopropyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 119404869
N-[(E)-(4-butoxy-3-methoxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 55352746
methyl 2-[(Z)-[(4-oxo-3-propylphthalazine-1-carbonyl)hydrazinylidene]methyl]benzoate
CID 9231320
4-ethyl-N-[(Z)-quinoxalin-2-ylmethylideneamino]benzamide
CID 9234354
N'-butanoyl-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 24540583
3-butyl-4-oxo-N-pentan-3-ylphthalazine-1-carboxamide
CID 2107725
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 135811423

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-pentyl-N-[(Z)-quinoxalin-2-ylmethylideneamino]phthalazine-1-carboxamide?
The IUPAC name of 4-oxo-3-pentyl-N-[(Z)-quinoxalin-2-ylmethylideneamino]phthalazine-1-carboxamide (CID 9240080) is 4-oxo-3-pentyl-N-[(Z)-quinoxalin-2-ylmethylideneamino]phthalazine-1-carboxamide.
What is the SMILES notation for 4-oxo-3-pentyl-N-[(Z)-quinoxalin-2-ylmethylideneamino]phthalazine-1-carboxamide?
The canonical SMILES for 4-oxo-3-pentyl-N-[(Z)-quinoxalin-2-ylmethylideneamino]phthalazine-1-carboxamide is CCCCCn1nc(C(=O)N/N=C\c2cnc3ccccc3n2)c2ccccc2c1=O.
What is the InChIKey of 4-oxo-3-pentyl-N-[(Z)-quinoxalin-2-ylmethylideneamino]phthalazine-1-carboxamide?
The InChIKey is HEGLQLDFBACFRZ-MYYYXRDXSA-N. The full InChI is InChI=1S/C23H22N6O2/c1-2-3-8-13-29-23(31)18-10-5-4-9-17(18)21(28-29)22(30)27-25-15-16-14-24-19-11-6-7-12-20(19)26-16/h4-7,9-12,14-15H,2-3,8,13H2,1H3,(H,27,30)/b25-15-.
What are the key properties of 4-oxo-3-pentyl-N-[(Z)-quinoxalin-2-ylmethylideneamino]phthalazine-1-carboxamide?
4-oxo-3-pentyl-N-[(Z)-quinoxalin-2-ylmethylideneamino]phthalazine-1-carboxamide has a molecular weight of 414.47 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-pentyl-N-[(Z)-quinoxalin-2-ylmethylideneamino]phthalazine-1-carboxamide is sourced from PubChem (CID 9240080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).