(3S,4aS,8aR)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one

C21H30N4O3 — CID 11891292

IUPAC(3S,4aS,8aR)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one
SMILESCOc1ccccc1N1CCN(C(=O)C[C@@H]2N[C@H]3CCCC[C@H]3NC2=O)CC1
InChIInChI=1S/C21H30N4O3/c1-28-19-9-5-4-8-18(19)24-10-12-25(13-11-24)20(26)14-17-21(27)23-16-7-3-2-6-15(16)22-17/h4-5,8-9,15-17,22H,2-3,6-7,10-14H2,1H3,(H,23,27)/t15-,16+,17-/m0/s1
InChIKeyALLVMDCMILIRMF-BBWFWOEESA-N
MW386.50 g/mol
LogP1.13
Rot. Bonds4

About (3S,4aS,8aR)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one

(3S,4aS,8aR)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one (PubChem CID 11891292) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is (3S,4aS,8aR)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one.

Molecular Properties

Compound Name(3S,4aS,8aR)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one
PubChem CID11891292
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name(3S,4aS,8aR)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one
SMILESCOc1ccccc1N1CCN(C(=O)C[C@@H]2N[C@H]3CCCC[C@H]3NC2=O)CC1
InChIInChI=1S/C21H30N4O3/c1-28-19-9-5-4-8-18(19)24-10-12-25(13-11-24)20(26)14-17-21(27)23-16-7-3-2-6-15(16)22-17/h4-5,8-9,15-17,22H,2-3,6-7,10-14H2,1H3,(H,23,27)/t15-,16+,17-/m0/s1
InChIKeyALLVMDCMILIRMF-BBWFWOEESA-N
XLogP1.13
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,4aS,8aR)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one with MolForge

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Related Compounds

(3S,4aR,8aS)-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one
CID 2034568
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 119826574
(5R)-5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 25355650
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941985
N-cyclopentyl-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 113159270
cyclopentyl-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4084330
2-cyclopentyl-1-[(3S,4S)-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrrolidin-1-yl]ethanone
CID 56867819
N-cyclopentyl-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 17452485
5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 14053707
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110688170
2-isocyano-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 12017077
2-(2-aminophenoxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 129452501

Frequently Asked Questions

What is the IUPAC name of (3S,4aS,8aR)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one?
The IUPAC name of (3S,4aS,8aR)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one (CID 11891292) is (3S,4aS,8aR)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one.
What is the SMILES notation for (3S,4aS,8aR)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one?
The canonical SMILES for (3S,4aS,8aR)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one is COc1ccccc1N1CCN(C(=O)C[C@@H]2N[C@H]3CCCC[C@H]3NC2=O)CC1.
What is the InChIKey of (3S,4aS,8aR)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one?
The InChIKey is ALLVMDCMILIRMF-BBWFWOEESA-N. The full InChI is InChI=1S/C21H30N4O3/c1-28-19-9-5-4-8-18(19)24-10-12-25(13-11-24)20(26)14-17-21(27)23-16-7-3-2-6-15(16)22-17/h4-5,8-9,15-17,22H,2-3,6-7,10-14H2,1H3,(H,23,27)/t15-,16+,17-/m0/s1.
What are the key properties of (3S,4aS,8aR)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one?
(3S,4aS,8aR)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one has a molecular weight of 386.50 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,8aR)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one is sourced from PubChem (CID 11891292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).