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

C27H31Cl2N3O3 — CID 118710804

IUPAC1-[4-benzoyl-8-(3-hydroxypyrrolidin-1-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-(3,4-dichlorophenyl)ethanone
SMILESO=C(c1ccccc1)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C2C(N3CCC(O)C3)CCCC21
InChIInChI=1S/C27H31Cl2N3O3/c28-21-10-9-18(15-22(21)29)16-25(34)32-14-13-31(27(35)19-5-2-1-3-6-19)24-8-4-7-23(26(24)32)30-12-11-20(33)17-30/h1-3,5-6,9-10,15,20,23-24,26,33H,4,7-8,11-14,16-17H2
InChIKeyGYDBFCZWDBDGQW-UHFFFAOYSA-N
MW516.47 g/mol
LogP3.88
Rot. Bonds4

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

1-[4-benzoyl-8-(3-hydroxypyrrolidin-1-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-(3,4-dichlorophenyl)ethanone (PubChem CID 118710804) has the molecular formula C27H31Cl2N3O3 and a molecular weight of 516.47 g/mol. Its IUPAC name is 1-[4-benzoyl-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-benzoyl-8-(3-hydroxypyrrolidin-1-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-(3,4-dichlorophenyl)ethanone
PubChem CID118710804
Molecular FormulaC27H31Cl2N3O3
Molecular Weight516.47 g/mol
Exact Mass515.17
IUPAC Name1-[4-benzoyl-8-(3-hydroxypyrrolidin-1-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-(3,4-dichlorophenyl)ethanone
SMILESO=C(c1ccccc1)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C2C(N3CCC(O)C3)CCCC21
InChIInChI=1S/C27H31Cl2N3O3/c28-21-10-9-18(15-22(21)29)16-25(34)32-14-13-31(27(35)19-5-2-1-3-6-19)24-8-4-7-23(26(24)32)30-12-11-20(33)17-30/h1-3,5-6,9-10,15,20,23-24,26,33H,4,7-8,11-14,16-17H2
InChIKeyGYDBFCZWDBDGQW-UHFFFAOYSA-N
XLogP3.88
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.47
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-benzoyl-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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Frequently Asked Questions

What is the IUPAC name of 1-[4-benzoyl-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-benzoyl-8-(3-hydroxypyrrolidin-1-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-(3,4-dichlorophenyl)ethanone (CID 118710804) is 1-[4-benzoyl-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-benzoyl-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-benzoyl-8-(3-hydroxypyrrolidin-1-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-(3,4-dichlorophenyl)ethanone is O=C(c1ccccc1)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C2C(N3CCC(O)C3)CCCC21.
What is the InChIKey of 1-[4-benzoyl-8-(3-hydroxypyrrolidin-1-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-(3,4-dichlorophenyl)ethanone?
The InChIKey is GYDBFCZWDBDGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2N3O3/c28-21-10-9-18(15-22(21)29)16-25(34)32-14-13-31(27(35)19-5-2-1-3-6-19)24-8-4-7-23(26(24)32)30-12-11-20(33)17-30/h1-3,5-6,9-10,15,20,23-24,26,33H,4,7-8,11-14,16-17H2.
What are the key properties of 1-[4-benzoyl-8-(3-hydroxypyrrolidin-1-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-(3,4-dichlorophenyl)ethanone?
1-[4-benzoyl-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 516.47 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-benzoyl-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 118710804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).