[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate

C26H29N3O4 — CID 46669285

IUPAC[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
SMILESCCCCCn1nc(C(=O)OCC(=O)N2c3ccccc3CCC2C)c2ccccc2c1=O
InChIInChI=1S/C26H29N3O4/c1-3-4-9-16-28-25(31)21-12-7-6-11-20(21)24(27-28)26(32)33-17-23(30)29-18(2)14-15-19-10-5-8-13-22(19)29/h5-8,10-13,18H,3-4,9,14-17H2,1-2H3
InChIKeyQXNCHFIBVIDJDS-UHFFFAOYSA-N
MW447.54 g/mol
LogP4.11
Rot. Bonds7

About [2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate

[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate (PubChem CID 46669285) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is [2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
PubChem CID46669285
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
SMILESCCCCCn1nc(C(=O)OCC(=O)N2c3ccccc3CCC2C)c2ccccc2c1=O
InChIInChI=1S/C26H29N3O4/c1-3-4-9-16-28-25(31)21-12-7-6-11-20(21)24(27-28)26(32)33-17-23(30)29-18(2)14-15-19-10-5-8-13-22(19)29/h5-8,10-13,18H,3-4,9,14-17H2,1-2H3
InChIKeyQXNCHFIBVIDJDS-UHFFFAOYSA-N
XLogP4.11
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2547174
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 7500662
[2-(cyclooctylamino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55325185
[2-(carbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2680467
phenacyl 3-hexyl-4-oxophthalazine-1-carboxylate
CID 3922518
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 2636580
[2-(dimethylamino)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167894
[2-[(2R)-2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 51567928
[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] furan-3-carboxylate
CID 46670667
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 4666378
N-cyclopropyl-N-(4-methylcyclohexyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 55594846
3-phenoxypropyl 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55568775

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate?
The IUPAC name of [2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate (CID 46669285) is [2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate.
What is the SMILES notation for [2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate?
The canonical SMILES for [2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate is CCCCCn1nc(C(=O)OCC(=O)N2c3ccccc3CCC2C)c2ccccc2c1=O.
What is the InChIKey of [2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate?
The InChIKey is QXNCHFIBVIDJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-3-4-9-16-28-25(31)21-12-7-6-11-20(21)24(27-28)26(32)33-17-23(30)29-18(2)14-15-19-10-5-8-13-22(19)29/h5-8,10-13,18H,3-4,9,14-17H2,1-2H3.
What are the key properties of [2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate?
[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate has a molecular weight of 447.54 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate is sourced from PubChem (CID 46669285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).