2-(3,4-dichlorophenyl)-1-[8-(3-hydroxypyrrolidin-1-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]ethanone

C20H27Cl2N3O2 — CID 42636619

IUPAC2-(3,4-dichlorophenyl)-1-[8-(3-hydroxypyrrolidin-1-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]ethanone
SMILESO=C(Cc1ccc(Cl)c(Cl)c1)N1CCNC2CCCC(N3CCC(O)C3)C21
InChIInChI=1S/C20H27Cl2N3O2/c21-15-5-4-13(10-16(15)22)11-19(27)25-9-7-23-17-2-1-3-18(20(17)25)24-8-6-14(26)12-24/h4-5,10,14,17-18,20,23,26H,1-3,6-9,11-12H2
InChIKeyRDLSULOPTIRHKK-UHFFFAOYSA-N
MW412.36 g/mol
LogP2.32
Rot. Bonds3

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

2-(3,4-dichlorophenyl)-1-[8-(3-hydroxypyrrolidin-1-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]ethanone (PubChem CID 42636619) has the molecular formula C20H27Cl2N3O2 and a molecular weight of 412.36 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-[8-(3-hydroxypyrrolidin-1-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-[8-(3-hydroxypyrrolidin-1-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]ethanone
PubChem CID42636619
Molecular FormulaC20H27Cl2N3O2
Molecular Weight412.36 g/mol
Exact Mass411.15
IUPAC Name2-(3,4-dichlorophenyl)-1-[8-(3-hydroxypyrrolidin-1-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]ethanone
SMILESO=C(Cc1ccc(Cl)c(Cl)c1)N1CCNC2CCCC(N3CCC(O)C3)C21
InChIInChI=1S/C20H27Cl2N3O2/c21-15-5-4-13(10-16(15)22)11-19(27)25-9-7-23-17-2-1-3-18(20(17)25)24-8-6-14(26)12-24/h4-5,10,14,17-18,20,23,26H,1-3,6-9,11-12H2
InChIKeyRDLSULOPTIRHKK-UHFFFAOYSA-N
XLogP2.32
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(3,4-dichlorophenyl)-1-[8-(3-hydroxypyrrolidin-1-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]ethanone with MolForge

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Related Compounds

GR 94839
CID 131626
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
K-Opioid receptor agonist-1
CID 86280667
methyl (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 86581710
1-[(4aS,8S,8aS)-8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 117697800
methyl 2-[(4aR,5S,8aS)-4-[2-(3,4-dichlorophenyl)acetyl]-5-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]acetate
CID 137632074
methyl (4aR,5S,8aS)-4-[2-(3-chloro-4-fluorophenyl)acetyl]-5-[(3S)-3-hydroxypyrrolidin-1-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 137638013
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
ethyl 2-[(4aR,5S,8aS)-4-[2-(3,4-dichlorophenyl)acetyl]-5-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]acetate
CID 137661659

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-[8-(3-hydroxypyrrolidin-1-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]ethanone?
The IUPAC name of 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) is 2-(3,4-dichlorophenyl)-1-[8-(3-hydroxypyrrolidin-1-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-[8-(3-hydroxypyrrolidin-1-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-[8-(3-hydroxypyrrolidin-1-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]ethanone is O=C(Cc1ccc(Cl)c(Cl)c1)N1CCNC2CCCC(N3CCC(O)C3)C21.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-[8-(3-hydroxypyrrolidin-1-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]ethanone?
The InChIKey is RDLSULOPTIRHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27Cl2N3O2/c21-15-5-4-13(10-16(15)22)11-19(27)25-9-7-23-17-2-1-3-18(20(17)25)24-8-6-14(26)12-24/h4-5,10,14,17-18,20,23,26H,1-3,6-9,11-12H2.
What are the key properties of 2-(3,4-dichlorophenyl)-1-[8-(3-hydroxypyrrolidin-1-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]ethanone?
2-(3,4-dichlorophenyl)-1-[8-(3-hydroxypyrrolidin-1-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]ethanone has a molecular weight of 412.36 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-[8-(3-hydroxypyrrolidin-1-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]ethanone is sourced from PubChem (CID 42636619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).