(2R)-1-[4-(6,7-dimethyl-3-phenylquinoxalin-2-yl)piperazin-1-yl]-2-ethylhexan-1-one

C28H36N4O — CID 92770846

IUPAC(2R)-1-[4-(6,7-dimethyl-3-phenylquinoxalin-2-yl)piperazin-1-yl]-2-ethylhexan-1-one
SMILESCCCC[C@@H](CC)C(=O)N1CCN(c2nc3cc(C)c(C)cc3nc2-c2ccccc2)CC1
InChIInChI=1S/C28H36N4O/c1-5-7-11-22(6-2)28(33)32-16-14-31(15-17-32)27-26(23-12-9-8-10-13-23)29-24-18-20(3)21(4)19-25(24)30-27/h8-10,12-13,18-19,22H,5-7,11,14-17H2,1-4H3/t22-/m1/s1
InChIKeySHLTYJQKTGSKEB-JOCHJYFZSA-N
MW444.62 g/mol
LogP5.78
Rot. Bonds7

About (2R)-1-[4-(6,7-dimethyl-3-phenylquinoxalin-2-yl)piperazin-1-yl]-2-ethylhexan-1-one

(2R)-1-[4-(6,7-dimethyl-3-phenylquinoxalin-2-yl)piperazin-1-yl]-2-ethylhexan-1-one (PubChem CID 92770846) has the molecular formula C28H36N4O and a molecular weight of 444.62 g/mol. Its IUPAC name is (2R)-1-[4-(6,7-dimethyl-3-phenylquinoxalin-2-yl)piperazin-1-yl]-2-ethylhexan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-(6,7-dimethyl-3-phenylquinoxalin-2-yl)piperazin-1-yl]-2-ethylhexan-1-one
PubChem CID92770846
Molecular FormulaC28H36N4O
Molecular Weight444.62 g/mol
Exact Mass444.29
IUPAC Name(2R)-1-[4-(6,7-dimethyl-3-phenylquinoxalin-2-yl)piperazin-1-yl]-2-ethylhexan-1-one
SMILESCCCC[C@@H](CC)C(=O)N1CCN(c2nc3cc(C)c(C)cc3nc2-c2ccccc2)CC1
InChIInChI=1S/C28H36N4O/c1-5-7-11-22(6-2)28(33)32-16-14-31(15-17-32)27-26(23-12-9-8-10-13-23)29-24-18-20(3)21(4)19-25(24)30-27/h8-10,12-13,18-19,22H,5-7,11,14-17H2,1-4H3/t22-/m1/s1
InChIKeySHLTYJQKTGSKEB-JOCHJYFZSA-N
XLogP5.78
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R)-1-[4-(6,7-dimethyl-3-phenylquinoxalin-2-yl)piperazin-1-yl]-2-ethylhexan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-ethyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)hexan-1-one
CID 40579380
(2S)-1-[4-[5-benzyl-2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-ethylhexan-1-one
CID 93122429
[4-(6,7-dimethyl-3-phenylquinoxalin-2-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 46093638
[4-(6,7-dimethyl-3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
CID 46093496
(2R)-1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-2-ethylhexan-1-one
CID 93113752
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-2-ethylhexan-1-one
CID 5019050
1-(4-acetylpiperazin-1-yl)-2-ethylhexan-1-one
CID 145133773
2-ethyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]hexan-1-one
CID 17217120
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-ethylhexan-1-one
CID 4043281
2-ethyl-1-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]butan-1-one
CID 42110640
2-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-3-phenylquinoxaline
CID 139230984
1-[4-(3-methylquinolin-2-yl)piperazin-1-yl]pentan-1-one
CID 110644995

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(6,7-dimethyl-3-phenylquinoxalin-2-yl)piperazin-1-yl]-2-ethylhexan-1-one?
The IUPAC name of (2R)-1-[4-(6,7-dimethyl-3-phenylquinoxalin-2-yl)piperazin-1-yl]-2-ethylhexan-1-one (CID 92770846) is (2R)-1-[4-(6,7-dimethyl-3-phenylquinoxalin-2-yl)piperazin-1-yl]-2-ethylhexan-1-one.
What is the SMILES notation for (2R)-1-[4-(6,7-dimethyl-3-phenylquinoxalin-2-yl)piperazin-1-yl]-2-ethylhexan-1-one?
The canonical SMILES for (2R)-1-[4-(6,7-dimethyl-3-phenylquinoxalin-2-yl)piperazin-1-yl]-2-ethylhexan-1-one is CCCC[C@@H](CC)C(=O)N1CCN(c2nc3cc(C)c(C)cc3nc2-c2ccccc2)CC1.
What is the InChIKey of (2R)-1-[4-(6,7-dimethyl-3-phenylquinoxalin-2-yl)piperazin-1-yl]-2-ethylhexan-1-one?
The InChIKey is SHLTYJQKTGSKEB-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H36N4O/c1-5-7-11-22(6-2)28(33)32-16-14-31(15-17-32)27-26(23-12-9-8-10-13-23)29-24-18-20(3)21(4)19-25(24)30-27/h8-10,12-13,18-19,22H,5-7,11,14-17H2,1-4H3/t22-/m1/s1.
What are the key properties of (2R)-1-[4-(6,7-dimethyl-3-phenylquinoxalin-2-yl)piperazin-1-yl]-2-ethylhexan-1-one?
(2R)-1-[4-(6,7-dimethyl-3-phenylquinoxalin-2-yl)piperazin-1-yl]-2-ethylhexan-1-one has a molecular weight of 444.62 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(6,7-dimethyl-3-phenylquinoxalin-2-yl)piperazin-1-yl]-2-ethylhexan-1-one is sourced from PubChem (CID 92770846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).