(3R,4aS,8aR)-3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(4-methoxybenzoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one

C29H36N4O4 — CID 124677582

IUPAC(3R,4aS,8aR)-3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(4-methoxybenzoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
SMILESCOc1ccc(C(=O)N2[C@H](CC(=O)N3CCN(Cc4ccccc4)CC3)C(=O)N[C@@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C29H36N4O4/c1-37-23-13-11-22(12-14-23)29(36)33-25-10-6-5-9-24(25)30-28(35)26(33)19-27(34)32-17-15-31(16-18-32)20-21-7-3-2-4-8-21/h2-4,7-8,11-14,24-26H,5-6,9-10,15-20H2,1H3,(H,30,35)/t24-,25+,26-/m1/s1
InChIKeyCNSVAGWINDSHCL-UODIDJSMSA-N
MW504.63 g/mol
LogP2.68
Rot. Bonds6

About (3R,4aS,8aR)-3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(4-methoxybenzoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one

(3R,4aS,8aR)-3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(4-methoxybenzoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one (PubChem CID 124677582) has the molecular formula C29H36N4O4 and a molecular weight of 504.63 g/mol. Its IUPAC name is (3R,4aS,8aR)-3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(4-methoxybenzoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one.

Molecular Properties

Compound Name(3R,4aS,8aR)-3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(4-methoxybenzoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
PubChem CID124677582
Molecular FormulaC29H36N4O4
Molecular Weight504.63 g/mol
Exact Mass504.27
IUPAC Name(3R,4aS,8aR)-3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(4-methoxybenzoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
SMILESCOc1ccc(C(=O)N2[C@H](CC(=O)N3CCN(Cc4ccccc4)CC3)C(=O)N[C@@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C29H36N4O4/c1-37-23-13-11-22(12-14-23)29(36)33-25-10-6-5-9-24(25)30-28(35)26(33)19-27(34)32-17-15-31(16-18-32)20-21-7-3-2-4-8-21/h2-4,7-8,11-14,24-26H,5-6,9-10,15-20H2,1H3,(H,30,35)/t24-,25+,26-/m1/s1
InChIKeyCNSVAGWINDSHCL-UODIDJSMSA-N
XLogP2.68
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,4aS,8aR)-3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(4-methoxybenzoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one with MolForge

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Related Compounds

3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(4-methoxybenzoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
CID 17324628
2-[(2R,4aS,8aS)-1-(4-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-chlorophenyl)acetamide
CID 98338099
1-(4-benzylpiperazin-1-yl)-2-(4-methoxyphenyl)sulfanylethanone
CID 43908594
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone;oxalic acid
CID 17384978
1-(4-benzylpiperazin-1-yl)-3-[(3R)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]propan-1-one
CID 28767056
1-(4-benzylpiperazin-1-yl)-2-(3,5-dimethoxyphenoxy)ethanone
CID 22264488
2-(4-benzyl-1,4-diazepan-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 46514228
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone;oxalic acid
CID 17366074
1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 110398874
cyclohexyl-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110398878
(5R)-5-[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,3-dimethylimidazolidine-2,4-dione
CID 97133125
1-benzyl-4-(4-methoxybenzoyl)piperazin-2-one
CID 145164386

Frequently Asked Questions

What is the IUPAC name of (3R,4aS,8aR)-3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(4-methoxybenzoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The IUPAC name of (3R,4aS,8aR)-3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(4-methoxybenzoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one (CID 124677582) is (3R,4aS,8aR)-3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(4-methoxybenzoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one.
What is the SMILES notation for (3R,4aS,8aR)-3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(4-methoxybenzoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The canonical SMILES for (3R,4aS,8aR)-3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(4-methoxybenzoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one is COc1ccc(C(=O)N2[C@H](CC(=O)N3CCN(Cc4ccccc4)CC3)C(=O)N[C@@H]3CCCC[C@@H]32)cc1.
What is the InChIKey of (3R,4aS,8aR)-3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(4-methoxybenzoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The InChIKey is CNSVAGWINDSHCL-UODIDJSMSA-N. The full InChI is InChI=1S/C29H36N4O4/c1-37-23-13-11-22(12-14-23)29(36)33-25-10-6-5-9-24(25)30-28(35)26(33)19-27(34)32-17-15-31(16-18-32)20-21-7-3-2-4-8-21/h2-4,7-8,11-14,24-26H,5-6,9-10,15-20H2,1H3,(H,30,35)/t24-,25+,26-/m1/s1.
What are the key properties of (3R,4aS,8aR)-3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(4-methoxybenzoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
(3R,4aS,8aR)-3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(4-methoxybenzoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one has a molecular weight of 504.63 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aS,8aR)-3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(4-methoxybenzoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one is sourced from PubChem (CID 124677582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).