(4aS)-2,4-diphenyl-4a,5,6,7,8,8a-hexahydro-4H-imidazo[4,5-b]quinoxalin-4-ium

C21H21N4+ — CID 134834494

IUPAC(4aS)-2,4-diphenyl-4a,5,6,7,8,8a-hexahydro-4H-imidazo[4,5-b]quinoxalin-4-ium
SMILESc1ccc(C2=NC3=NC4CCCC[C@@H]4[NH+](c4ccccc4)C3=N2)cc1
InChIInChI=1S/C21H20N4/c1-3-9-15(10-4-1)19-23-20-21(24-19)25(16-11-5-2-6-12-16)18-14-8-7-13-17(18)22-20/h1-6,9-12,17-18H,7-8,13-14H2/p+1/t17?,18-/m0/s1
InChIKeyPRGPAINHVNPXNR-ZVAWYAOSSA-O
MW329.43 g/mol
LogP2.79
Rot. Bonds2

About (4aS)-2,4-diphenyl-4a,5,6,7,8,8a-hexahydro-4H-imidazo[4,5-b]quinoxalin-4-ium

(4aS)-2,4-diphenyl-4a,5,6,7,8,8a-hexahydro-4H-imidazo[4,5-b]quinoxalin-4-ium (PubChem CID 134834494) has the molecular formula C21H21N4+ and a molecular weight of 329.43 g/mol. Its IUPAC name is (4aS)-2,4-diphenyl-4a,5,6,7,8,8a-hexahydro-4H-imidazo[4,5-b]quinoxalin-4-ium.

Molecular Properties

Compound Name(4aS)-2,4-diphenyl-4a,5,6,7,8,8a-hexahydro-4H-imidazo[4,5-b]quinoxalin-4-ium
PubChem CID134834494
Molecular FormulaC21H21N4+
Molecular Weight329.43 g/mol
Exact Mass329.18
IUPAC Name(4aS)-2,4-diphenyl-4a,5,6,7,8,8a-hexahydro-4H-imidazo[4,5-b]quinoxalin-4-ium
SMILESc1ccc(C2=NC3=NC4CCCC[C@@H]4[NH+](c4ccccc4)C3=N2)cc1
InChIInChI=1S/C21H20N4/c1-3-9-15(10-4-1)19-23-20-21(24-19)25(16-11-5-2-6-12-16)18-14-8-7-13-17(18)22-20/h1-6,9-12,17-18H,7-8,13-14H2/p+1/t17?,18-/m0/s1
InChIKeyPRGPAINHVNPXNR-ZVAWYAOSSA-O
XLogP2.79
TPSA41.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS)-2,4-diphenyl-4a,5,6,7,8,8a-hexahydro-4H-imidazo[4,5-b]quinoxalin-4-ium with MolForge

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Related Compounds

3,5-diphenyl-2,4-diazabicyclo[4.2.0]octa-2,4-diene
CID 163800958
(3aS,7aR)-2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole
CID 12652751
2-phenyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3]oxazole
CID 10584792
(3aR,7aR)-2-[3-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
CID 134836167
2,3-bis(2-phenylethyl)-4a,5,6,7,8,8a-hexahydroquinoxaline
CID 102080397
(2S)-2-methyl-6-phenyl-2,3,4,5-tetrahydropyridine
CID 102451598
(4aR,8aR)-1-phenyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole
CID 9420172
1,1'-biphenyl;cyclohexanol
CID 142137438
1,1'-biphenyl;cycloheptane
CID 174877368
(5aS,9aR)-2-phenyl-5a,6,7,8,9,9a-hexahydro-1H-1,5-benzodiazepine
CID 28688807
2-phenylpyrrolo[2,3-d]imidazole
CID 89499941
1,1'-biphenyl;cyclohexylbenzene
CID 141106050

Frequently Asked Questions

What is the IUPAC name of (4aS)-2,4-diphenyl-4a,5,6,7,8,8a-hexahydro-4H-imidazo[4,5-b]quinoxalin-4-ium?
The IUPAC name of (4aS)-2,4-diphenyl-4a,5,6,7,8,8a-hexahydro-4H-imidazo[4,5-b]quinoxalin-4-ium (CID 134834494) is (4aS)-2,4-diphenyl-4a,5,6,7,8,8a-hexahydro-4H-imidazo[4,5-b]quinoxalin-4-ium.
What is the SMILES notation for (4aS)-2,4-diphenyl-4a,5,6,7,8,8a-hexahydro-4H-imidazo[4,5-b]quinoxalin-4-ium?
The canonical SMILES for (4aS)-2,4-diphenyl-4a,5,6,7,8,8a-hexahydro-4H-imidazo[4,5-b]quinoxalin-4-ium is c1ccc(C2=NC3=NC4CCCC[C@@H]4[NH+](c4ccccc4)C3=N2)cc1.
What is the InChIKey of (4aS)-2,4-diphenyl-4a,5,6,7,8,8a-hexahydro-4H-imidazo[4,5-b]quinoxalin-4-ium?
The InChIKey is PRGPAINHVNPXNR-ZVAWYAOSSA-O. The full InChI is InChI=1S/C21H20N4/c1-3-9-15(10-4-1)19-23-20-21(24-19)25(16-11-5-2-6-12-16)18-14-8-7-13-17(18)22-20/h1-6,9-12,17-18H,7-8,13-14H2/p+1/t17?,18-/m0/s1.
What are the key properties of (4aS)-2,4-diphenyl-4a,5,6,7,8,8a-hexahydro-4H-imidazo[4,5-b]quinoxalin-4-ium?
(4aS)-2,4-diphenyl-4a,5,6,7,8,8a-hexahydro-4H-imidazo[4,5-b]quinoxalin-4-ium has a molecular weight of 329.43 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-2,4-diphenyl-4a,5,6,7,8,8a-hexahydro-4H-imidazo[4,5-b]quinoxalin-4-ium is sourced from PubChem (CID 134834494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).