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

C27H33Cl2N3O — CID 68777946

IUPAC1-(4-benzyl-8-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)-2-(3,4-dichlorophenyl)ethanone
SMILESO=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(Cc2ccccc2)C2CCCC(N3CCCC3)C21
InChIInChI=1S/C27H33Cl2N3O/c28-22-12-11-21(17-23(22)29)18-26(33)32-16-15-31(19-20-7-2-1-3-8-20)25-10-6-9-24(27(25)32)30-13-4-5-14-30/h1-3,7-8,11-12,17,24-25,27H,4-6,9-10,13-16,18-19H2
InChIKeyJSWMYIDCXMVIHJ-UHFFFAOYSA-N
MW486.49 g/mol
LogP5.27
Rot. Bonds5

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

1-(4-benzyl-8-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)-2-(3,4-dichlorophenyl)ethanone (PubChem CID 68777946) has the molecular formula C27H33Cl2N3O and a molecular weight of 486.49 g/mol. Its IUPAC name is 1-(4-benzyl-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-benzyl-8-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)-2-(3,4-dichlorophenyl)ethanone
PubChem CID68777946
Molecular FormulaC27H33Cl2N3O
Molecular Weight486.49 g/mol
Exact Mass485.20
IUPAC Name1-(4-benzyl-8-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)-2-(3,4-dichlorophenyl)ethanone
SMILESO=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(Cc2ccccc2)C2CCCC(N3CCCC3)C21
InChIInChI=1S/C27H33Cl2N3O/c28-22-12-11-21(17-23(22)29)18-26(33)32-16-15-31(19-20-7-2-1-3-8-20)25-10-6-9-24(27(25)32)30-13-4-5-14-30/h1-3,7-8,11-12,17,24-25,27H,4-6,9-10,13-16,18-19H2
InChIKeyJSWMYIDCXMVIHJ-UHFFFAOYSA-N
XLogP5.27
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.49
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(4-benzyl-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

1-[(8R,8aR)-4-benzyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 138713256
1-[(4aR,8S,8aS)-4-benzyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 158912756
1-[(4aR,8R,8aS)-4-butyl-8-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 86581568
4-[4-[2-(3,4-dichlorophenyl)acetyl]-5-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-4-oxobutanoic acid
CID 68776205
1-[(4aR,8R,8aR)-4-methyl-8-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 86581567
1-[(4aR,8S,8aS)-8-(3-hydroxypyrrolidin-1-yl)-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 132540833
ethyl (4aS,5R,8aR)-4-[2-(3,4-dichlorophenyl)acetyl]-5-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 86581278
1-[(8R,8aR)-4-(pyridin-2-ylmethyl)-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 155379064
1-[(8aR)-4-[(1-methylpyrazol-4-yl)methyl]-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 155378787
1-[(4aS,8R,8aR)-4-benzyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;1-[(4aS,8R,8aS)-4-methyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;1-[(4aS,8R,8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;formic acid;methanol
CID 159572759
1-[(4aS,8aR)-4-(2-oxo-2-pyrrolidin-1-ylethyl)-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 165381939
2-[(4aS,8R,8aR)-1-[2-(3,4-dichlorophenyl)acetyl]-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-4-yl]acetamide
CID 167684044

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzyl-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-benzyl-8-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)-2-(3,4-dichlorophenyl)ethanone (CID 68777946) is 1-(4-benzyl-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-benzyl-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-benzyl-8-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)-2-(3,4-dichlorophenyl)ethanone is O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(Cc2ccccc2)C2CCCC(N3CCCC3)C21.
What is the InChIKey of 1-(4-benzyl-8-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)-2-(3,4-dichlorophenyl)ethanone?
The InChIKey is JSWMYIDCXMVIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33Cl2N3O/c28-22-12-11-21(17-23(22)29)18-26(33)32-16-15-31(19-20-7-2-1-3-8-20)25-10-6-9-24(27(25)32)30-13-4-5-14-30/h1-3,7-8,11-12,17,24-25,27H,4-6,9-10,13-16,18-19H2.
What are the key properties of 1-(4-benzyl-8-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)-2-(3,4-dichlorophenyl)ethanone?
1-(4-benzyl-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 486.49 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzyl-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 68777946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).