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

C28H35Cl2N3O2 — CID 68778890

IUPAC2-(3,4-dichlorophenyl)-1-[4-[(4-methoxyphenyl)methyl]-8-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
SMILESCOc1ccc(CN2CCN(C(=O)Cc3ccc(Cl)c(Cl)c3)C3C(N4CCCC4)CCCC32)cc1
InChIInChI=1S/C28H35Cl2N3O2/c1-35-22-10-7-20(8-11-22)19-32-15-16-33(27(34)18-21-9-12-23(29)24(30)17-21)28-25(5-4-6-26(28)32)31-13-2-3-14-31/h7-12,17,25-26,28H,2-6,13-16,18-19H2,1H3
InChIKeyQBCJXEWVKYBDNG-UHFFFAOYSA-N
MW516.51 g/mol
LogP5.27
Rot. Bonds6

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

2-(3,4-dichlorophenyl)-1-[4-[(4-methoxyphenyl)methyl]-8-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone (PubChem CID 68778890) has the molecular formula C28H35Cl2N3O2 and a molecular weight of 516.51 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-[4-[(4-methoxyphenyl)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-[(4-methoxyphenyl)methyl]-8-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
PubChem CID68778890
Molecular FormulaC28H35Cl2N3O2
Molecular Weight516.51 g/mol
Exact Mass515.21
IUPAC Name2-(3,4-dichlorophenyl)-1-[4-[(4-methoxyphenyl)methyl]-8-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
SMILESCOc1ccc(CN2CCN(C(=O)Cc3ccc(Cl)c(Cl)c3)C3C(N4CCCC4)CCCC32)cc1
InChIInChI=1S/C28H35Cl2N3O2/c1-35-22-10-7-20(8-11-22)19-32-15-16-33(27(34)18-21-9-12-23(29)24(30)17-21)28-25(5-4-6-26(28)32)31-13-2-3-14-31/h7-12,17,25-26,28H,2-6,13-16,18-19H2,1H3
InChIKeyQBCJXEWVKYBDNG-UHFFFAOYSA-N
XLogP5.27
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.51
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-[4-[(4-methoxyphenyl)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-[(4-methoxyphenyl)methyl]-8-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone (CID 68778890) is 2-(3,4-dichlorophenyl)-1-[4-[(4-methoxyphenyl)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-[(4-methoxyphenyl)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-[(4-methoxyphenyl)methyl]-8-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone is COc1ccc(CN2CCN(C(=O)Cc3ccc(Cl)c(Cl)c3)C3C(N4CCCC4)CCCC32)cc1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-[4-[(4-methoxyphenyl)methyl]-8-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The InChIKey is QBCJXEWVKYBDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35Cl2N3O2/c1-35-22-10-7-20(8-11-22)19-32-15-16-33(27(34)18-21-9-12-23(29)24(30)17-21)28-25(5-4-6-26(28)32)31-13-2-3-14-31/h7-12,17,25-26,28H,2-6,13-16,18-19H2,1H3.
What are the key properties of 2-(3,4-dichlorophenyl)-1-[4-[(4-methoxyphenyl)methyl]-8-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
2-(3,4-dichlorophenyl)-1-[4-[(4-methoxyphenyl)methyl]-8-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone has a molecular weight of 516.51 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-[4-[(4-methoxyphenyl)methyl]-8-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 68778890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).