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

C21H29Cl2N3O — CID 68777672

IUPAC2-(3,4-dichlorophenyl)-1-(4-methyl-8-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)ethanone
SMILESCN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C2C1CCCC2N1CCCC1
InChIInChI=1S/C21H29Cl2N3O/c1-24-11-12-26(20(27)14-15-7-8-16(22)17(23)13-15)21-18(24)5-4-6-19(21)25-9-2-3-10-25/h7-8,13,18-19,21H,2-6,9-12,14H2,1H3
InChIKeyCQXHKVAZLJKFTQ-UHFFFAOYSA-N
MW410.39 g/mol
LogP3.70
Rot. Bonds3

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

2-(3,4-dichlorophenyl)-1-(4-methyl-8-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)ethanone (PubChem CID 68777672) has the molecular formula C21H29Cl2N3O and a molecular weight of 410.39 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-(4-methyl-8-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-(4-methyl-8-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)ethanone
PubChem CID68777672
Molecular FormulaC21H29Cl2N3O
Molecular Weight410.39 g/mol
Exact Mass409.17
IUPAC Name2-(3,4-dichlorophenyl)-1-(4-methyl-8-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)ethanone
SMILESCN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C2C1CCCC2N1CCCC1
InChIInChI=1S/C21H29Cl2N3O/c1-24-11-12-26(20(27)14-15-7-8-16(22)17(23)13-15)21-18(24)5-4-6-19(21)25-9-2-3-10-25/h7-8,13,18-19,21H,2-6,9-12,14H2,1H3
InChIKeyCQXHKVAZLJKFTQ-UHFFFAOYSA-N
XLogP3.70
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

rel-3,4-Dichloro-N-methyl-N-((1R,2R)-2-(1-pyrrolidinyl)cyclohexyl)benzeneacetamide
CID 3036289
3,4-Dichloro-N-methyl-N-(2-(1-pyrrolidinyl)cyclohexyl)benzeneacetamide
CID 5619
4-((3,4-Dichlorophenyl)acetyl)-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylic acid methyl ester
CID 3505
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 2-(3,4-dichlorophenyl)-1-(4-methyl-8-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)ethanone?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-(4-methyl-8-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)ethanone (CID 68777672) is 2-(3,4-dichlorophenyl)-1-(4-methyl-8-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)ethanone.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-(4-methyl-8-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)ethanone?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-(4-methyl-8-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)ethanone is CN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C2C1CCCC2N1CCCC1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-(4-methyl-8-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)ethanone?
The InChIKey is CQXHKVAZLJKFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29Cl2N3O/c1-24-11-12-26(20(27)14-15-7-8-16(22)17(23)13-15)21-18(24)5-4-6-19(21)25-9-2-3-10-25/h7-8,13,18-19,21H,2-6,9-12,14H2,1H3.
What are the key properties of 2-(3,4-dichlorophenyl)-1-(4-methyl-8-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)ethanone?
2-(3,4-dichlorophenyl)-1-(4-methyl-8-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)ethanone has a molecular weight of 410.39 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-(4-methyl-8-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)ethanone is sourced from PubChem (CID 68777672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).