(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

C18H26N6O2 — CID 2034568

IUPAC(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
SMILESO=C1N[C@H]2CCCC[C@H]2N[C@H]1CC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H26N6O2/c25-16(12-15-17(26)22-14-5-2-1-4-13(14)21-15)23-8-10-24(11-9-23)18-19-6-3-7-20-18/h3,6-7,13-15,21H,1-2,4-5,8-12H2,(H,22,26)/t13-,14+,15+/m1/s1
InChIKeyDZSSKNSNLCXEPL-ILXRZTDVSA-N
MW358.45 g/mol
LogP-0.09
Rot. Bonds3

About (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

(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 (PubChem CID 2034568) has the molecular formula C18H26N6O2 and a molecular weight of 358.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID2034568
Molecular FormulaC18H26N6O2
Molecular Weight358.45 g/mol
Exact Mass358.21
IUPAC Name(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
SMILESO=C1N[C@H]2CCCC[C@H]2N[C@H]1CC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H26N6O2/c25-16(12-15-17(26)22-14-5-2-1-4-13(14)21-15)23-8-10-24(11-9-23)18-19-6-3-7-20-18/h3,6-7,13-15,21H,1-2,4-5,8-12H2,(H,22,26)/t13-,14+,15+/m1/s1
InChIKeyDZSSKNSNLCXEPL-ILXRZTDVSA-N
XLogP-0.09
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(3R,4aR,8aR)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one
CID 7085433
(3S,4aS,8aR)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one
CID 2029382
2-cyclopentyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 78768063
(5S)-5-[2-oxo-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethyl]imidazolidine-2,4-dione
CID 99929142
3-(2-morpholin-4-yl-2-oxoethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one
CID 4893042
(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
3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperazin-2-one
CID 4887926
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;dihydrochloride
CID 119827979
2-[(1R)-cyclopent-2-en-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 39965110
N-cycloheptyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108950957
(3S)-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3H-2-benzofuran-1-one
CID 9104995
1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-pyrrolidin-1-ylethanone
CID 110688001

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1N[C@H]2CCCC[C@H]2N[C@H]1CC(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of (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?
The InChIKey is DZSSKNSNLCXEPL-ILXRZTDVSA-N. The full InChI is InChI=1S/C18H26N6O2/c25-16(12-15-17(26)22-14-5-2-1-4-13(14)21-15)23-8-10-24(11-9-23)18-19-6-3-7-20-18/h3,6-7,13-15,21H,1-2,4-5,8-12H2,(H,22,26)/t13-,14+,15+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 358.45 g/mol, XLogP of -0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 2034568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).