2-phenoxyethyl 1-ethyl-5-(isoquinolin-4-ylamino)-6-oxopyridazine-3-carboxylate

C24H22N4O4 — CID 11690521

IUPAC2-phenoxyethyl 1-ethyl-5-(isoquinolin-4-ylamino)-6-oxopyridazine-3-carboxylate
SMILESCCn1nc(C(=O)OCCOc2ccccc2)cc(Nc2cncc3ccccc23)c1=O
InChIInChI=1S/C24H22N4O4/c1-2-28-23(29)20(26-22-16-25-15-17-8-6-7-11-19(17)22)14-21(27-28)24(30)32-13-12-31-18-9-4-3-5-10-18/h3-11,14-16,26H,2,12-13H2,1H3
InChIKeyIFGHWJHKQNJCHW-UHFFFAOYSA-N
MW430.46 g/mol
LogP3.79
Rot. Bonds8

About 2-phenoxyethyl 1-ethyl-5-(isoquinolin-4-ylamino)-6-oxopyridazine-3-carboxylate

2-phenoxyethyl 1-ethyl-5-(isoquinolin-4-ylamino)-6-oxopyridazine-3-carboxylate (PubChem CID 11690521) has the molecular formula C24H22N4O4 and a molecular weight of 430.46 g/mol. Its IUPAC name is 2-phenoxyethyl 1-ethyl-5-(isoquinolin-4-ylamino)-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Name2-phenoxyethyl 1-ethyl-5-(isoquinolin-4-ylamino)-6-oxopyridazine-3-carboxylate
PubChem CID11690521
Molecular FormulaC24H22N4O4
Molecular Weight430.46 g/mol
Exact Mass430.16
IUPAC Name2-phenoxyethyl 1-ethyl-5-(isoquinolin-4-ylamino)-6-oxopyridazine-3-carboxylate
SMILESCCn1nc(C(=O)OCCOc2ccccc2)cc(Nc2cncc3ccccc23)c1=O
InChIInChI=1S/C24H22N4O4/c1-2-28-23(29)20(26-22-16-25-15-17-8-6-7-11-19(17)22)14-21(27-28)24(30)32-13-12-31-18-9-4-3-5-10-18/h3-11,14-16,26H,2,12-13H2,1H3
InChIKeyIFGHWJHKQNJCHW-UHFFFAOYSA-N
XLogP3.79
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[3-[1-ethyl-5-(isoquinolin-4-ylamino)-6-oxopyridazin-3-yl]phenyl]benzamide
CID 54760472
3-methylbutyl 4-acetyl-1-ethyl-6-oxo-5-(pyridin-3-ylamino)pyridazine-3-carboxylate;propan-2-yl 4-acetyl-1-ethyl-5-(isoquinolin-4-ylamino)-6-oxopyridazine-3-carboxylate
CID 158182800
2-ethyl-4-(isoquinolin-4-ylamino)-3-oxo-1-(2-phenoxyethyl)-4H-pyridazine-6-carboxylic acid
CID 67549685
1-cyclohexyloxycarbonyloxyethyl 1-ethyl-5-(isoquinolin-4-ylamino)-6-oxo-3-phenylpyridazine-4-carboxylate
CID 11570346
2-phenoxyethyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
CID 7557613
3-ethyl-N-[2-(4-methoxyphenoxy)ethyl]-4-oxophthalazine-1-carboxamide
CID 26710366
3-phenoxypropyl 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55568775
1-butyl-5-(isoquinolin-4-ylamino)-3-(4-methylphenyl)-6-oxopyridazine-4-carboxylic acid
CID 91023770
N-isoquinolin-4-yl-4-(2-methoxyethoxy)-1-methyl-6-oxopyridine-3-carboxamide
CID 132532956
2-(4-methoxyphenoxy)ethyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
CID 7898318
propyl isoquinoline-3-carboxylate
CID 162715167
N-[3-(2-methoxyethoxy)phenyl]-2-(1-oxophthalazin-2-yl)acetamide
CID 55878594

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 1-ethyl-5-(isoquinolin-4-ylamino)-6-oxopyridazine-3-carboxylate?
The IUPAC name of 2-phenoxyethyl 1-ethyl-5-(isoquinolin-4-ylamino)-6-oxopyridazine-3-carboxylate (CID 11690521) is 2-phenoxyethyl 1-ethyl-5-(isoquinolin-4-ylamino)-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for 2-phenoxyethyl 1-ethyl-5-(isoquinolin-4-ylamino)-6-oxopyridazine-3-carboxylate?
The canonical SMILES for 2-phenoxyethyl 1-ethyl-5-(isoquinolin-4-ylamino)-6-oxopyridazine-3-carboxylate is CCn1nc(C(=O)OCCOc2ccccc2)cc(Nc2cncc3ccccc23)c1=O.
What is the InChIKey of 2-phenoxyethyl 1-ethyl-5-(isoquinolin-4-ylamino)-6-oxopyridazine-3-carboxylate?
The InChIKey is IFGHWJHKQNJCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4/c1-2-28-23(29)20(26-22-16-25-15-17-8-6-7-11-19(17)22)14-21(27-28)24(30)32-13-12-31-18-9-4-3-5-10-18/h3-11,14-16,26H,2,12-13H2,1H3.
What are the key properties of 2-phenoxyethyl 1-ethyl-5-(isoquinolin-4-ylamino)-6-oxopyridazine-3-carboxylate?
2-phenoxyethyl 1-ethyl-5-(isoquinolin-4-ylamino)-6-oxopyridazine-3-carboxylate has a molecular weight of 430.46 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 1-ethyl-5-(isoquinolin-4-ylamino)-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 11690521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).