oxolan-2-ylmethyl 3-(3,4-dimethylanilino)quinoxaline-2-carboxylate

C22H23N3O3 — CID 50820793

IUPACoxolan-2-ylmethyl 3-(3,4-dimethylanilino)quinoxaline-2-carboxylate
SMILESCc1ccc(Nc2nc3ccccc3nc2C(=O)OCC2CCCO2)cc1C
InChIInChI=1S/C22H23N3O3/c1-14-9-10-16(12-15(14)2)23-21-20(22(26)28-13-17-6-5-11-27-17)24-18-7-3-4-8-19(18)25-21/h3-4,7-10,12,17H,5-6,11,13H2,1-2H3,(H,23,25)
InChIKeyMPMONFSXFFXLDH-UHFFFAOYSA-N
MW377.44 g/mol
LogP4.33
Rot. Bonds5

About oxolan-2-ylmethyl 3-(3,4-dimethylanilino)quinoxaline-2-carboxylate

oxolan-2-ylmethyl 3-(3,4-dimethylanilino)quinoxaline-2-carboxylate (PubChem CID 50820793) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is oxolan-2-ylmethyl 3-(3,4-dimethylanilino)quinoxaline-2-carboxylate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 3-(3,4-dimethylanilino)quinoxaline-2-carboxylate
PubChem CID50820793
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Nameoxolan-2-ylmethyl 3-(3,4-dimethylanilino)quinoxaline-2-carboxylate
SMILESCc1ccc(Nc2nc3ccccc3nc2C(=O)OCC2CCCO2)cc1C
InChIInChI=1S/C22H23N3O3/c1-14-9-10-16(12-15(14)2)23-21-20(22(26)28-13-17-6-5-11-27-17)24-18-7-3-4-8-19(18)25-21/h3-4,7-10,12,17H,5-6,11,13H2,1-2H3,(H,23,25)
InChIKeyMPMONFSXFFXLDH-UHFFFAOYSA-N
XLogP4.33
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 3-(3,4-dimethylanilino)quinoxaline-2-carboxylate?
The IUPAC name of oxolan-2-ylmethyl 3-(3,4-dimethylanilino)quinoxaline-2-carboxylate (CID 50820793) is oxolan-2-ylmethyl 3-(3,4-dimethylanilino)quinoxaline-2-carboxylate.
What is the SMILES notation for oxolan-2-ylmethyl 3-(3,4-dimethylanilino)quinoxaline-2-carboxylate?
The canonical SMILES for oxolan-2-ylmethyl 3-(3,4-dimethylanilino)quinoxaline-2-carboxylate is Cc1ccc(Nc2nc3ccccc3nc2C(=O)OCC2CCCO2)cc1C.
What is the InChIKey of oxolan-2-ylmethyl 3-(3,4-dimethylanilino)quinoxaline-2-carboxylate?
The InChIKey is MPMONFSXFFXLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-14-9-10-16(12-15(14)2)23-21-20(22(26)28-13-17-6-5-11-27-17)24-18-7-3-4-8-19(18)25-21/h3-4,7-10,12,17H,5-6,11,13H2,1-2H3,(H,23,25).
What are the key properties of oxolan-2-ylmethyl 3-(3,4-dimethylanilino)quinoxaline-2-carboxylate?
oxolan-2-ylmethyl 3-(3,4-dimethylanilino)quinoxaline-2-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 3-(3,4-dimethylanilino)quinoxaline-2-carboxylate is sourced from PubChem (CID 50820793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).