2-(4-chlorophenoxy)-1-(8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)ethanone

C25H26ClN3O2 — CID 53058180

IUPAC2-(4-chlorophenoxy)-1-(8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)ethanone
SMILESCc1ccc2c(c1C)-n1cccc1C1(CCN(C(=O)COc3ccc(Cl)cc3)CC1)N2
InChIInChI=1S/C25H26ClN3O2/c1-17-5-10-21-24(18(17)2)29-13-3-4-22(29)25(27-21)11-14-28(15-12-25)23(30)16-31-20-8-6-19(26)7-9-20/h3-10,13,27H,11-12,14-16H2,1-2H3
InChIKeyBOHSWHVFMPFNBL-UHFFFAOYSA-N
MW435.96 g/mol
LogP5.07
Rot. Bonds3

About 2-(4-chlorophenoxy)-1-(8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)ethanone

2-(4-chlorophenoxy)-1-(8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)ethanone (PubChem CID 53058180) has the molecular formula C25H26ClN3O2 and a molecular weight of 435.96 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-(8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)ethanone.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-(8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)ethanone
PubChem CID53058180
Molecular FormulaC25H26ClN3O2
Molecular Weight435.96 g/mol
Exact Mass435.17
IUPAC Name2-(4-chlorophenoxy)-1-(8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)ethanone
SMILESCc1ccc2c(c1C)-n1cccc1C1(CCN(C(=O)COc3ccc(Cl)cc3)CC1)N2
InChIInChI=1S/C25H26ClN3O2/c1-17-5-10-21-24(18(17)2)29-13-3-4-22(29)25(27-21)11-14-28(15-12-25)23(30)16-31-20-8-6-19(26)7-9-20/h3-10,13,27H,11-12,14-16H2,1-2H3
InChIKeyBOHSWHVFMPFNBL-UHFFFAOYSA-N
XLogP5.07
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.96
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-(8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)ethanone?
The IUPAC name of 2-(4-chlorophenoxy)-1-(8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)ethanone (CID 53058180) is 2-(4-chlorophenoxy)-1-(8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)ethanone.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-(8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)ethanone?
The canonical SMILES for 2-(4-chlorophenoxy)-1-(8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)ethanone is Cc1ccc2c(c1C)-n1cccc1C1(CCN(C(=O)COc3ccc(Cl)cc3)CC1)N2.
What is the InChIKey of 2-(4-chlorophenoxy)-1-(8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)ethanone?
The InChIKey is BOHSWHVFMPFNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O2/c1-17-5-10-21-24(18(17)2)29-13-3-4-22(29)25(27-21)11-14-28(15-12-25)23(30)16-31-20-8-6-19(26)7-9-20/h3-10,13,27H,11-12,14-16H2,1-2H3.
What are the key properties of 2-(4-chlorophenoxy)-1-(8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)ethanone?
2-(4-chlorophenoxy)-1-(8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)ethanone has a molecular weight of 435.96 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-(8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)ethanone is sourced from PubChem (CID 53058180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).