N-[2-[2-[1-(4-methyl-2-pyridinyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide

C25H22N6O3 — CID 91318378

IUPACN-[2-[2-[1-(4-methyl-2-pyridinyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
SMILESCC(=NNC(=O)C(NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12)c1cc(C)ccn1
InChIInChI=1S/C25H22N6O3/c1-15-12-13-26-20(14-15)16(2)28-31-25(34)22(27-23(32)17-8-4-3-5-9-17)21-18-10-6-7-11-19(18)24(33)30-29-21/h3-14,22H,1-2H3,(H,27,32)(H,30,33)(H,31,34)
InChIKeyAPKJMACTBOYMIN-UHFFFAOYSA-N
MW454.49 g/mol
LogP2.64
Rot. Bonds6

About N-[2-[2-[1-(4-methyl-2-pyridinyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide

N-[2-[2-[1-(4-methyl-2-pyridinyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide (PubChem CID 91318378) has the molecular formula C25H22N6O3 and a molecular weight of 454.49 g/mol. Its IUPAC name is N-[2-[2-[1-(4-methyl-2-pyridinyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[2-[1-(4-methyl-2-pyridinyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
PubChem CID91318378
Molecular FormulaC25H22N6O3
Molecular Weight454.49 g/mol
Exact Mass454.18
IUPAC NameN-[2-[2-[1-(4-methyl-2-pyridinyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
SMILESCC(=NNC(=O)C(NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12)c1cc(C)ccn1
InChIInChI=1S/C25H22N6O3/c1-15-12-13-26-20(14-15)16(2)28-31-25(34)22(27-23(32)17-8-4-3-5-9-17)21-18-10-6-7-11-19(18)24(33)30-29-21/h3-14,22H,1-2H3,(H,27,32)(H,30,33)(H,31,34)
InChIKeyAPKJMACTBOYMIN-UHFFFAOYSA-N
XLogP2.64
TPSA129.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 25134625
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CID 155920128
N'-[1-(2-pyridinyl)ethylidene]-1-naphthohydrazide
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CID 25151875
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CID 146909371
CID 24861238
CID 24861238
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CID 25120129
N-[(E)-(4-tert-butylphenyl)methylideneamino]pyridine-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[1-(4-methyl-2-pyridinyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide?
The IUPAC name of N-[2-[2-[1-(4-methyl-2-pyridinyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide (CID 91318378) is N-[2-[2-[1-(4-methyl-2-pyridinyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide.
What is the SMILES notation for N-[2-[2-[1-(4-methyl-2-pyridinyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide?
The canonical SMILES for N-[2-[2-[1-(4-methyl-2-pyridinyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide is CC(=NNC(=O)C(NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12)c1cc(C)ccn1.
What is the InChIKey of N-[2-[2-[1-(4-methyl-2-pyridinyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide?
The InChIKey is APKJMACTBOYMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O3/c1-15-12-13-26-20(14-15)16(2)28-31-25(34)22(27-23(32)17-8-4-3-5-9-17)21-18-10-6-7-11-19(18)24(33)30-29-21/h3-14,22H,1-2H3,(H,27,32)(H,30,33)(H,31,34).
What are the key properties of N-[2-[2-[1-(4-methyl-2-pyridinyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide?
N-[2-[2-[1-(4-methyl-2-pyridinyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide has a molecular weight of 454.49 g/mol, XLogP of 2.64, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[1-(4-methyl-2-pyridinyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide is sourced from PubChem (CID 91318378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).