1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(3-methylquinoxalin-2-yl)oxyethanone

C22H25N3O3 — CID 4781859

IUPAC1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(3-methylquinoxalin-2-yl)oxyethanone
SMILESCc1nc2ccccc2nc1OCC(=O)c1cc(C)n(CC2CCCO2)c1C
InChIInChI=1S/C22H25N3O3/c1-14-11-18(16(3)25(14)12-17-7-6-10-27-17)21(26)13-28-22-15(2)23-19-8-4-5-9-20(19)24-22/h4-5,8-9,11,17H,6-7,10,12-13H2,1-3H3
InChIKeyGNUCAZQLHMSRDY-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.80
Rot. Bonds6

About 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(3-methylquinoxalin-2-yl)oxyethanone

1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(3-methylquinoxalin-2-yl)oxyethanone (PubChem CID 4781859) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(3-methylquinoxalin-2-yl)oxyethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(3-methylquinoxalin-2-yl)oxyethanone
PubChem CID4781859
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(3-methylquinoxalin-2-yl)oxyethanone
SMILESCc1nc2ccccc2nc1OCC(=O)c1cc(C)n(CC2CCCO2)c1C
InChIInChI=1S/C22H25N3O3/c1-14-11-18(16(3)25(14)12-17-7-6-10-27-17)21(26)13-28-22-15(2)23-19-8-4-5-9-20(19)24-22/h4-5,8-9,11,17H,6-7,10,12-13H2,1-3H3
InChIKeyGNUCAZQLHMSRDY-UHFFFAOYSA-N
XLogP3.80
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(3-methylquinoxalin-2-yl)oxyethanone?
The IUPAC name of 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(3-methylquinoxalin-2-yl)oxyethanone (CID 4781859) is 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(3-methylquinoxalin-2-yl)oxyethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(3-methylquinoxalin-2-yl)oxyethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(3-methylquinoxalin-2-yl)oxyethanone is Cc1nc2ccccc2nc1OCC(=O)c1cc(C)n(CC2CCCO2)c1C.
What is the InChIKey of 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(3-methylquinoxalin-2-yl)oxyethanone?
The InChIKey is GNUCAZQLHMSRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-14-11-18(16(3)25(14)12-17-7-6-10-27-17)21(26)13-28-22-15(2)23-19-8-4-5-9-20(19)24-22/h4-5,8-9,11,17H,6-7,10,12-13H2,1-3H3.
What are the key properties of 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(3-methylquinoxalin-2-yl)oxyethanone?
1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(3-methylquinoxalin-2-yl)oxyethanone has a molecular weight of 379.46 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(3-methylquinoxalin-2-yl)oxyethanone is sourced from PubChem (CID 4781859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).