N'-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoyl]-4-ethoxybenzohydrazide

C21H21N3O5 — CID 9327673

IUPACN'-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoyl]-4-ethoxybenzohydrazide
SMILESCCOc1ccc(C(=O)NNC(=O)CCN2C(=O)Cc3ccccc3C2=O)cc1
InChIInChI=1S/C21H21N3O5/c1-2-29-16-9-7-14(8-10-16)20(27)23-22-18(25)11-12-24-19(26)13-15-5-3-4-6-17(15)21(24)28/h3-10H,2,11-13H2,1H3,(H,22,25)(H,23,27)
InChIKeyDARDSGKAQKZPTP-UHFFFAOYSA-N
MW395.42 g/mol
LogP1.46
Rot. Bonds6

About N'-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoyl]-4-ethoxybenzohydrazide

N'-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoyl]-4-ethoxybenzohydrazide (PubChem CID 9327673) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is N'-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoyl]-4-ethoxybenzohydrazide.

Molecular Properties

Compound NameN'-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoyl]-4-ethoxybenzohydrazide
PubChem CID9327673
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC NameN'-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoyl]-4-ethoxybenzohydrazide
SMILESCCOc1ccc(C(=O)NNC(=O)CCN2C(=O)Cc3ccccc3C2=O)cc1
InChIInChI=1S/C21H21N3O5/c1-2-29-16-9-7-14(8-10-16)20(27)23-22-18(25)11-12-24-19(26)13-15-5-3-4-6-17(15)21(24)28/h3-10H,2,11-13H2,1H3,(H,22,25)(H,23,27)
InChIKeyDARDSGKAQKZPTP-UHFFFAOYSA-N
XLogP1.46
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-4-ethoxybenzohydrazide
CID 8915094
N'-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoyl]-2-methylfuran-3-carbohydrazide
CID 9326561
N'-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-4-methylbenzohydrazide
CID 2672371
2-(3-oxobutyl)-4H-isoquinoline-1,3-dione
CID 55211630
N'-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoyl]-4-ethoxybenzohydrazide
CID 30436437
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate
CID 9310558
1-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoylamino]-3-(2-fluorophenyl)thiourea
CID 9278319
1-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoylamino]-3-(4-fluorophenyl)thiourea
CID 9317894
N-[4-[2-(4-ethoxybenzoyl)hydrazinyl]-4-oxobutyl]benzamide
CID 39756465
N'-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl]-4-propan-2-yloxybenzohydrazide
CID 18279573
ethyl 4-[2-(4-ethoxybenzoyl)hydrazinyl]-4-oxobutanoate
CID 9086442
N'-[2-(3,5-dimethylphenoxy)acetyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetohydrazide
CID 9322183

Frequently Asked Questions

What is the IUPAC name of N'-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoyl]-4-ethoxybenzohydrazide?
The IUPAC name of N'-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoyl]-4-ethoxybenzohydrazide (CID 9327673) is N'-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoyl]-4-ethoxybenzohydrazide.
What is the SMILES notation for N'-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoyl]-4-ethoxybenzohydrazide?
The canonical SMILES for N'-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoyl]-4-ethoxybenzohydrazide is CCOc1ccc(C(=O)NNC(=O)CCN2C(=O)Cc3ccccc3C2=O)cc1.
What is the InChIKey of N'-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoyl]-4-ethoxybenzohydrazide?
The InChIKey is DARDSGKAQKZPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-2-29-16-9-7-14(8-10-16)20(27)23-22-18(25)11-12-24-19(26)13-15-5-3-4-6-17(15)21(24)28/h3-10H,2,11-13H2,1H3,(H,22,25)(H,23,27).
What are the key properties of N'-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoyl]-4-ethoxybenzohydrazide?
N'-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoyl]-4-ethoxybenzohydrazide has a molecular weight of 395.42 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoyl]-4-ethoxybenzohydrazide is sourced from PubChem (CID 9327673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).