1-(4-acetyl-8-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)-2-(3,4-dichlorophenyl)ethanone

C22H29Cl2N3O2 — CID 68776748

IUPAC1-(4-acetyl-8-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)-2-(3,4-dichlorophenyl)ethanone
SMILESCC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C2C(N3CCCC3)CCCC21
InChIInChI=1S/C22H29Cl2N3O2/c1-15(28)26-11-12-27(21(29)14-16-7-8-17(23)18(24)13-16)22-19(5-4-6-20(22)26)25-9-2-3-10-25/h7-8,13,19-20,22H,2-6,9-12,14H2,1H3
InChIKeyWYIGAGMGNRKYEG-UHFFFAOYSA-N
MW438.40 g/mol
LogP3.61
Rot. Bonds3

About 1-(4-acetyl-8-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)-2-(3,4-dichlorophenyl)ethanone

1-(4-acetyl-8-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)-2-(3,4-dichlorophenyl)ethanone (PubChem CID 68776748) has the molecular formula C22H29Cl2N3O2 and a molecular weight of 438.40 g/mol. Its IUPAC name is 1-(4-acetyl-8-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)-2-(3,4-dichlorophenyl)ethanone.

Molecular Properties

Compound Name1-(4-acetyl-8-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)-2-(3,4-dichlorophenyl)ethanone
PubChem CID68776748
Molecular FormulaC22H29Cl2N3O2
Molecular Weight438.40 g/mol
Exact Mass437.16
IUPAC Name1-(4-acetyl-8-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)-2-(3,4-dichlorophenyl)ethanone
SMILESCC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C2C(N3CCCC3)CCCC21
InChIInChI=1S/C22H29Cl2N3O2/c1-15(28)26-11-12-27(21(29)14-16-7-8-17(23)18(24)13-16)22-19(5-4-6-20(22)26)25-9-2-3-10-25/h7-8,13,19-20,22H,2-6,9-12,14H2,1H3
InChIKeyWYIGAGMGNRKYEG-UHFFFAOYSA-N
XLogP3.61
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.40
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(4-acetyl-8-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)-2-(3,4-dichlorophenyl)ethanone with MolForge

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Related Compounds

rel-3,4-Dichloro-N-methyl-N-((1R,2R)-2-(1-pyrrolidinyl)cyclohexyl)benzeneacetamide
CID 3036289
4-((3,4-Dichlorophenyl)acetyl)-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylic acid methyl ester
CID 3505
3,4-Dichloro-N-methyl-N-(2-(1-pyrrolidinyl)cyclohexyl)benzeneacetamide
CID 5619
2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 3082718
(+/-)-trans-U-50488 methanesulfonate salt
CID 135349
GR-103545
CID 6603856
2-(3,4-dichlorophenyl)-N-methyl-N-[(1S,2S)-2-(1-pyrrolidinyl)cyclohexyl]acetamide
CID 6604724
GR 94839
CID 131626
Lpk-26
CID 10043746
2-(3,4-Dichlorophenyl)-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide;methanesulfonic acid
CID 9912313
BRL 52537 hydrochloride
CID 11315337
1-[(3S)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[(1S)-1-pyrrolidin-1-ylethyl]piperazin-1-yl]propan-1-one
CID 10342393

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-8-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)-2-(3,4-dichlorophenyl)ethanone?
The IUPAC name of 1-(4-acetyl-8-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)-2-(3,4-dichlorophenyl)ethanone (CID 68776748) is 1-(4-acetyl-8-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)-2-(3,4-dichlorophenyl)ethanone.
What is the SMILES notation for 1-(4-acetyl-8-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)-2-(3,4-dichlorophenyl)ethanone?
The canonical SMILES for 1-(4-acetyl-8-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)-2-(3,4-dichlorophenyl)ethanone is CC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C2C(N3CCCC3)CCCC21.
What is the InChIKey of 1-(4-acetyl-8-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)-2-(3,4-dichlorophenyl)ethanone?
The InChIKey is WYIGAGMGNRKYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29Cl2N3O2/c1-15(28)26-11-12-27(21(29)14-16-7-8-17(23)18(24)13-16)22-19(5-4-6-20(22)26)25-9-2-3-10-25/h7-8,13,19-20,22H,2-6,9-12,14H2,1H3.
What are the key properties of 1-(4-acetyl-8-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)-2-(3,4-dichlorophenyl)ethanone?
1-(4-acetyl-8-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)-2-(3,4-dichlorophenyl)ethanone has a molecular weight of 438.40 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-8-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)-2-(3,4-dichlorophenyl)ethanone is sourced from PubChem (CID 68776748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).