N'-(5-nitro-2-piperidin-1-ylbenzoyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide

C24H26N6O5 — CID 55341355

IUPACN'-(5-nitro-2-piperidin-1-ylbenzoyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
SMILESCC(C)n1nc(C(=O)NNC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)c2ccccc2c1=O
InChIInChI=1S/C24H26N6O5/c1-15(2)29-24(33)18-9-5-4-8-17(18)21(27-29)23(32)26-25-22(31)19-14-16(30(34)35)10-11-20(19)28-12-6-3-7-13-28/h4-5,8-11,14-15H,3,6-7,12-13H2,1-2H3,(H,25,31)(H,26,32)
InChIKeyKXOWKVXPMXLOIB-UHFFFAOYSA-N
MW478.51 g/mol
LogP2.95
Rot. Bonds5

About N'-(5-nitro-2-piperidin-1-ylbenzoyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide

N'-(5-nitro-2-piperidin-1-ylbenzoyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide (PubChem CID 55341355) has the molecular formula C24H26N6O5 and a molecular weight of 478.51 g/mol. Its IUPAC name is N'-(5-nitro-2-piperidin-1-ylbenzoyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide.

Molecular Properties

Compound NameN'-(5-nitro-2-piperidin-1-ylbenzoyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
PubChem CID55341355
Molecular FormulaC24H26N6O5
Molecular Weight478.51 g/mol
Exact Mass478.20
IUPAC NameN'-(5-nitro-2-piperidin-1-ylbenzoyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
SMILESCC(C)n1nc(C(=O)NNC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)c2ccccc2c1=O
InChIInChI=1S/C24H26N6O5/c1-15(2)29-24(33)18-9-5-4-8-17(18)21(27-29)23(32)26-25-22(31)19-14-16(30(34)35)10-11-20(19)28-12-6-3-7-13-28/h4-5,8-11,14-15H,3,6-7,12-13H2,1-2H3,(H,25,31)(H,26,32)
InChIKeyKXOWKVXPMXLOIB-UHFFFAOYSA-N
XLogP2.95
TPSA139.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-benzoyl-5-nitro-2-pyrrolidin-1-ylbenzohydrazide
CID 9279009
N'-(cyclohexanecarbonyl)-5-nitro-2-pyrrolidin-1-ylbenzohydrazide
CID 9272405
N'-[1-(4-nitrophenyl)pyrazole-4-carbonyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
CID 55786736
5-nitro-N-(2-phenylpropyl)-2-pyrrolidin-1-ylbenzamide
CID 55337765
N-(2-hydroxypropyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 78800109
5-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-2-piperidin-1-ylbenzamide
CID 26378988
5-nitro-2-piperidin-1-yl-N-(1-pyridin-4-ylethyl)benzamide
CID 78775617
N'-(2,3-dimethylbenzoyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
CID 55341302
N'-[3-(dimethylamino)benzoyl]-5-nitro-2-pyrrolidin-1-ylbenzohydrazide
CID 29366071
N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 86898044
N'-methyl-5-nitro-N'-phenyl-2-pyrrolidin-1-ylbenzohydrazide
CID 9303539
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405666

Frequently Asked Questions

What is the IUPAC name of N'-(5-nitro-2-piperidin-1-ylbenzoyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide?
The IUPAC name of N'-(5-nitro-2-piperidin-1-ylbenzoyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide (CID 55341355) is N'-(5-nitro-2-piperidin-1-ylbenzoyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide.
What is the SMILES notation for N'-(5-nitro-2-piperidin-1-ylbenzoyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide?
The canonical SMILES for N'-(5-nitro-2-piperidin-1-ylbenzoyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide is CC(C)n1nc(C(=O)NNC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)c2ccccc2c1=O.
What is the InChIKey of N'-(5-nitro-2-piperidin-1-ylbenzoyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide?
The InChIKey is KXOWKVXPMXLOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O5/c1-15(2)29-24(33)18-9-5-4-8-17(18)21(27-29)23(32)26-25-22(31)19-14-16(30(34)35)10-11-20(19)28-12-6-3-7-13-28/h4-5,8-11,14-15H,3,6-7,12-13H2,1-2H3,(H,25,31)(H,26,32).
What are the key properties of N'-(5-nitro-2-piperidin-1-ylbenzoyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide?
N'-(5-nitro-2-piperidin-1-ylbenzoyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide has a molecular weight of 478.51 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-nitro-2-piperidin-1-ylbenzoyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide is sourced from PubChem (CID 55341355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).