N-(2-chloro-6-methylphenyl)-8-[(3S)-3-methylpiperazin-1-yl]-2H-imidazo[1,5-a]quinoxalin-10-ium-4-amine

C22H24ClN6+ — CID 24963039

IUPACN-(2-chloro-6-methylphenyl)-8-[(3S)-3-methylpiperazin-1-yl]-2H-imidazo[1,5-a]quinoxalin-10-ium-4-amine
SMILESCc1cccc(Cl)c1Nc1nc2ccc(N3CCN[C@@H](C)C3)cc2[n+]2c[nH]cc12
InChIInChI=1S/C22H23ClN6/c1-14-4-3-5-17(23)21(14)27-22-20-11-24-13-29(20)19-10-16(6-7-18(19)26-22)28-9-8-25-15(2)12-28/h3-7,10-11,13,15,25H,8-9,12H2,1-2H3,(H,26,27)/p+1/t15-/m0/s1
InChIKeyVWJPPYCULHDHBB-HNNXBMFYSA-O
MW407.93 g/mol
LogP3.81
Rot. Bonds3

About N-(2-chloro-6-methylphenyl)-8-[(3S)-3-methylpiperazin-1-yl]-2H-imidazo[1,5-a]quinoxalin-10-ium-4-amine

N-(2-chloro-6-methylphenyl)-8-[(3S)-3-methylpiperazin-1-yl]-2H-imidazo[1,5-a]quinoxalin-10-ium-4-amine (PubChem CID 24963039) has the molecular formula C22H24ClN6+ and a molecular weight of 407.93 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-8-[(3S)-3-methylpiperazin-1-yl]-2H-imidazo[1,5-a]quinoxalin-10-ium-4-amine.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-8-[(3S)-3-methylpiperazin-1-yl]-2H-imidazo[1,5-a]quinoxalin-10-ium-4-amine
PubChem CID24963039
Molecular FormulaC22H24ClN6+
Molecular Weight407.93 g/mol
Exact Mass407.17
IUPAC NameN-(2-chloro-6-methylphenyl)-8-[(3S)-3-methylpiperazin-1-yl]-2H-imidazo[1,5-a]quinoxalin-10-ium-4-amine
SMILESCc1cccc(Cl)c1Nc1nc2ccc(N3CCN[C@@H](C)C3)cc2[n+]2c[nH]cc12
InChIInChI=1S/C22H23ClN6/c1-14-4-3-5-17(23)21(14)27-22-20-11-24-13-29(20)19-10-16(6-7-18(19)26-22)28-9-8-25-15(2)12-28/h3-7,10-11,13,15,25H,8-9,12H2,1-2H3,(H,26,27)/p+1/t15-/m0/s1
InChIKeyVWJPPYCULHDHBB-HNNXBMFYSA-O
XLogP3.81
TPSA60.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.93
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-8-[(3S)-3-methylpiperazin-1-yl]-2H-imidazo[1,5-a]quinoxalin-10-ium-4-amine?
The IUPAC name of N-(2-chloro-6-methylphenyl)-8-[(3S)-3-methylpiperazin-1-yl]-2H-imidazo[1,5-a]quinoxalin-10-ium-4-amine (CID 24963039) is N-(2-chloro-6-methylphenyl)-8-[(3S)-3-methylpiperazin-1-yl]-2H-imidazo[1,5-a]quinoxalin-10-ium-4-amine.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-8-[(3S)-3-methylpiperazin-1-yl]-2H-imidazo[1,5-a]quinoxalin-10-ium-4-amine?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-8-[(3S)-3-methylpiperazin-1-yl]-2H-imidazo[1,5-a]quinoxalin-10-ium-4-amine is Cc1cccc(Cl)c1Nc1nc2ccc(N3CCN[C@@H](C)C3)cc2[n+]2c[nH]cc12.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-8-[(3S)-3-methylpiperazin-1-yl]-2H-imidazo[1,5-a]quinoxalin-10-ium-4-amine?
The InChIKey is VWJPPYCULHDHBB-HNNXBMFYSA-O. The full InChI is InChI=1S/C22H23ClN6/c1-14-4-3-5-17(23)21(14)27-22-20-11-24-13-29(20)19-10-16(6-7-18(19)26-22)28-9-8-25-15(2)12-28/h3-7,10-11,13,15,25H,8-9,12H2,1-2H3,(H,26,27)/p+1/t15-/m0/s1.
What are the key properties of N-(2-chloro-6-methylphenyl)-8-[(3S)-3-methylpiperazin-1-yl]-2H-imidazo[1,5-a]quinoxalin-10-ium-4-amine?
N-(2-chloro-6-methylphenyl)-8-[(3S)-3-methylpiperazin-1-yl]-2H-imidazo[1,5-a]quinoxalin-10-ium-4-amine has a molecular weight of 407.93 g/mol, XLogP of 3.81, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-8-[(3S)-3-methylpiperazin-1-yl]-2H-imidazo[1,5-a]quinoxalin-10-ium-4-amine is sourced from PubChem (CID 24963039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).