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

C27H33Cl2N3O2 — CID 118710801

IUPAC1-[4-benzyl-8-(3-hydroxypyrrolidin-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(N3CCC(O)C3)C21
InChIInChI=1S/C27H33Cl2N3O2/c28-22-10-9-20(15-23(22)29)16-26(34)32-14-13-31(17-19-5-2-1-3-6-19)25-8-4-7-24(27(25)32)30-12-11-21(33)18-30/h1-3,5-6,9-10,15,21,24-25,27,33H,4,7-8,11-14,16-18H2
InChIKeyUDULYXFKIFOLFG-UHFFFAOYSA-N
MW502.49 g/mol
LogP4.24
Rot. Bonds5

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

1-[4-benzyl-8-(3-hydroxypyrrolidin-1-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-(3,4-dichlorophenyl)ethanone (PubChem CID 118710801) has the molecular formula C27H33Cl2N3O2 and a molecular weight of 502.49 g/mol. Its IUPAC name is 1-[4-benzyl-8-(3-hydroxypyrrolidin-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-(3-hydroxypyrrolidin-1-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-(3,4-dichlorophenyl)ethanone
PubChem CID118710801
Molecular FormulaC27H33Cl2N3O2
Molecular Weight502.49 g/mol
Exact Mass501.19
IUPAC Name1-[4-benzyl-8-(3-hydroxypyrrolidin-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(N3CCC(O)C3)C21
InChIInChI=1S/C27H33Cl2N3O2/c28-22-10-9-20(15-23(22)29)16-26(34)32-14-13-31(17-19-5-2-1-3-6-19)25-8-4-7-24(27(25)32)30-12-11-21(33)18-30/h1-3,5-6,9-10,15,21,24-25,27,33H,4,7-8,11-14,16-18H2
InChIKeyUDULYXFKIFOLFG-UHFFFAOYSA-N
XLogP4.24
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.49
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-benzyl-8-(3-hydroxypyrrolidin-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

GR 94839
CID 131626
2-(3,4-Dichloro-phenyl)-1-(1-pyrrolidin-1-ylmethyl-3,4-dihydro-1H-isoquinolin-2-yl)-ethanone
CID 14726012
2-(3,4-Dichloro-phenyl)-1-[2-(3-hydroxy-pyrrolidin-1-ylmethyl)-piperidin-1-yl]-ethanone
CID 15123216
Methyl 4-[(3,4-dichlorophenyl)acetyl]-3-[(3-hydroxy-1-pyrrolidinyl) methyl]-1-piperazinecarboxylate
CID 15645978
(S)-3-(3,4-Dichloro-phenyl)-1-[(S)-2-((S)-3-hydroxy-pyrrolidin-1-yl)-1-phenyl-ethyl]-1,3,4,7-tetrahydro-azepin-2-one
CID 44395348
methyl (4aR,5S,8aS)-4-[2-(3,4-dichlorophenyl)acetyl]-5-[(3S)-3-hydroxypyrrolidin-1-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 137639933
1-[(4aS,8S,8aR)-8-[(3S)-3-hydroxypyrrolidin-1-yl]-4-methylsulfonyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 137640628
methyl (4aR,5S,8aS)-4-[2-(4-chlorophenyl)acetyl]-5-[(3S)-3-hydroxypyrrolidin-1-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 137642394
2-(3,4-dichlorophenyl)-1-[8-(3-hydroxypyrrolidin-1-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]ethanone
CID 42636619
1-[(4aRS,8SR,8aRS)-4-acetyl-8-(pyrrolidin-1-yl)-perhydroquinoxalin-1-yl]-2-(3,4-dichlorophenyl)ethan-1-one
CID 68776748
2-(3,4-dichlorophenyl)-1-[(4aRS,8SR,8aRS)-4-methyl-8-(pyrrolidin-1-yl)-perhydroquinoxalin-1-yl]ethan-1-one
CID 68777672
1-{(4aRS,8SR,8aRS)-1-[2-(3,4-dichlorophenyl)acetyl]-8-(pyrrolidin-1-yl)-perhydroquinoxalin-4-yl}propan-1-one
CID 68777734

Frequently Asked Questions

What is the IUPAC name of 1-[4-benzyl-8-(3-hydroxypyrrolidin-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-(3-hydroxypyrrolidin-1-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-(3,4-dichlorophenyl)ethanone (CID 118710801) is 1-[4-benzyl-8-(3-hydroxypyrrolidin-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-(3-hydroxypyrrolidin-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-(3-hydroxypyrrolidin-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(N3CCC(O)C3)C21.
What is the InChIKey of 1-[4-benzyl-8-(3-hydroxypyrrolidin-1-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-(3,4-dichlorophenyl)ethanone?
The InChIKey is UDULYXFKIFOLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33Cl2N3O2/c28-22-10-9-20(15-23(22)29)16-26(34)32-14-13-31(17-19-5-2-1-3-6-19)25-8-4-7-24(27(25)32)30-12-11-21(33)18-30/h1-3,5-6,9-10,15,21,24-25,27,33H,4,7-8,11-14,16-18H2.
What are the key properties of 1-[4-benzyl-8-(3-hydroxypyrrolidin-1-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-(3,4-dichlorophenyl)ethanone?
1-[4-benzyl-8-(3-hydroxypyrrolidin-1-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-(3,4-dichlorophenyl)ethanone has a molecular weight of 502.49 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-benzyl-8-(3-hydroxypyrrolidin-1-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-(3,4-dichlorophenyl)ethanone is sourced from PubChem (CID 118710801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).