(2-chloroquinolin-3-yl)methyl 3-ethyl-4-oxophthalazine-1-carboxylate

C21H16ClN3O3 — CID 7594767

IUPAC(2-chloroquinolin-3-yl)methyl 3-ethyl-4-oxophthalazine-1-carboxylate
SMILESCCn1nc(C(=O)OCc2cc3ccccc3nc2Cl)c2ccccc2c1=O
InChIInChI=1S/C21H16ClN3O3/c1-2-25-20(26)16-9-5-4-8-15(16)18(24-25)21(27)28-12-14-11-13-7-3-6-10-17(13)23-19(14)22/h3-11H,2,12H2,1H3
InChIKeySQYWSBOPQNCUKE-UHFFFAOYSA-N
MW393.83 g/mol
LogP3.97
Rot. Bonds4

About (2-chloroquinolin-3-yl)methyl 3-ethyl-4-oxophthalazine-1-carboxylate

(2-chloroquinolin-3-yl)methyl 3-ethyl-4-oxophthalazine-1-carboxylate (PubChem CID 7594767) has the molecular formula C21H16ClN3O3 and a molecular weight of 393.83 g/mol. Its IUPAC name is (2-chloroquinolin-3-yl)methyl 3-ethyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name(2-chloroquinolin-3-yl)methyl 3-ethyl-4-oxophthalazine-1-carboxylate
PubChem CID7594767
Molecular FormulaC21H16ClN3O3
Molecular Weight393.83 g/mol
Exact Mass393.09
IUPAC Name(2-chloroquinolin-3-yl)methyl 3-ethyl-4-oxophthalazine-1-carboxylate
SMILESCCn1nc(C(=O)OCc2cc3ccccc3nc2Cl)c2ccccc2c1=O
InChIInChI=1S/C21H16ClN3O3/c1-2-25-20(26)16-9-5-4-8-15(16)18(24-25)21(27)28-12-14-11-13-7-3-6-10-17(13)23-19(14)22/h3-11H,2,12H2,1H3
InChIKeySQYWSBOPQNCUKE-UHFFFAOYSA-N
XLogP3.97
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-7-methoxyquinolin-3-yl)methyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 40783456
(5-acetyl-2-methoxyphenyl)methyl 3-ethyl-4-oxophthalazine-1-carboxylate
CID 7270576
2-(3,5-dimethylpyrazol-1-yl)ethyl 3-ethyl-4-oxophthalazine-1-carboxylate
CID 47069500
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate
CID 55305702
(2-chloroquinolin-3-yl)methyl 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9133574
(2-chloroquinolin-3-yl)methyl 4-(diethylsulfamoyl)benzoate
CID 46810230
(2-chloroquinolin-3-yl)methyl 5-methylpyrazine-2-carboxylate
CID 7594610
[(4R)-5-ethoxycarbonyl-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate
CID 7190084
3-ethyl-4-oxophthalazine-1-carboxylate
CID 2388830
(2-chloroquinolin-3-yl)methyl 6-methyl-4-oxochromene-2-carboxylate
CID 8730847
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate
CID 55305693
(2-chloroquinolin-3-yl)methyl pyrazine-2-carboxylate
CID 7594601

Frequently Asked Questions

What is the IUPAC name of (2-chloroquinolin-3-yl)methyl 3-ethyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of (2-chloroquinolin-3-yl)methyl 3-ethyl-4-oxophthalazine-1-carboxylate (CID 7594767) is (2-chloroquinolin-3-yl)methyl 3-ethyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for (2-chloroquinolin-3-yl)methyl 3-ethyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for (2-chloroquinolin-3-yl)methyl 3-ethyl-4-oxophthalazine-1-carboxylate is CCn1nc(C(=O)OCc2cc3ccccc3nc2Cl)c2ccccc2c1=O.
What is the InChIKey of (2-chloroquinolin-3-yl)methyl 3-ethyl-4-oxophthalazine-1-carboxylate?
The InChIKey is SQYWSBOPQNCUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O3/c1-2-25-20(26)16-9-5-4-8-15(16)18(24-25)21(27)28-12-14-11-13-7-3-6-10-17(13)23-19(14)22/h3-11H,2,12H2,1H3.
What are the key properties of (2-chloroquinolin-3-yl)methyl 3-ethyl-4-oxophthalazine-1-carboxylate?
(2-chloroquinolin-3-yl)methyl 3-ethyl-4-oxophthalazine-1-carboxylate has a molecular weight of 393.83 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloroquinolin-3-yl)methyl 3-ethyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 7594767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).