[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate

C27H30N4O5 — CID 2547174

IUPAC[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
SMILESCCCCCCn1nc(C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)c2ccccc2c1=O
InChIInChI=1S/C27H30N4O5/c1-4-5-6-11-16-30-24(33)19-13-8-7-12-18(19)23(29-30)25(34)36-17-22(32)31-21-15-10-9-14-20(21)28-26(35)27(31,2)3/h7-10,12-15H,4-6,11,16-17H2,1-3H3,(H,28,35)
InChIKeyOTSXXMIIEBRCFY-UHFFFAOYSA-N
MW490.56 g/mol
LogP3.90
Rot. Bonds8

About [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate

[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate (PubChem CID 2547174) has the molecular formula C27H30N4O5 and a molecular weight of 490.56 g/mol. Its IUPAC name is [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
PubChem CID2547174
Molecular FormulaC27H30N4O5
Molecular Weight490.56 g/mol
Exact Mass490.22
IUPAC Name[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
SMILESCCCCCCn1nc(C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)c2ccccc2c1=O
InChIInChI=1S/C27H30N4O5/c1-4-5-6-11-16-30-24(33)19-13-8-7-12-18(19)23(29-30)25(34)36-17-22(32)31-21-15-10-9-14-20(21)28-26(35)27(31,2)3/h7-10,12-15H,4-6,11,16-17H2,1-3H3,(H,28,35)
InChIKeyOTSXXMIIEBRCFY-UHFFFAOYSA-N
XLogP3.90
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 46669285
[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-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] pyridine-2-carboxylate
CID 2547008
[2-oxo-2-(2-phenylethylamino)ethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502900
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-bromobenzoate
CID 16539809
[2-(2-fluoroanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2419905
3-phenoxypropyl 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55568775
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2419594
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2603100

Frequently Asked Questions

What is the IUPAC name of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate (CID 2547174) is [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate is CCCCCCn1nc(C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)c2ccccc2c1=O.
What is the InChIKey of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate?
The InChIKey is OTSXXMIIEBRCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O5/c1-4-5-6-11-16-30-24(33)19-13-8-7-12-18(19)23(29-30)25(34)36-17-22(32)31-21-15-10-9-14-20(21)28-26(35)27(31,2)3/h7-10,12-15H,4-6,11,16-17H2,1-3H3,(H,28,35).
What are the key properties of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate?
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate has a molecular weight of 490.56 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 2547174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).