4-[4-(2-chloro-6-methylanilino)imidazo[1,5-a]quinoxalin-1-yl]piperazine-1-carbaldehyde

C22H21ClN6O — CID 57028499

IUPAC4-[4-(2-chloro-6-methylanilino)imidazo[1,5-a]quinoxalin-1-yl]piperazine-1-carbaldehyde
SMILESCc1cccc(Cl)c1Nc1nc2ccccc2n2c(N3CCN(C=O)CC3)ncc12
InChIInChI=1S/C22H21ClN6O/c1-15-5-4-6-16(23)20(15)26-21-19-13-24-22(28-11-9-27(14-30)10-12-28)29(19)18-8-3-2-7-17(18)25-21/h2-8,13-14H,9-12H2,1H3,(H,25,26)
InChIKeyMDNHELGWHLIGIK-UHFFFAOYSA-N
MW420.90 g/mol
LogP3.87
Rot. Bonds4

About 4-[4-(2-chloro-6-methylanilino)imidazo[1,5-a]quinoxalin-1-yl]piperazine-1-carbaldehyde

4-[4-(2-chloro-6-methylanilino)imidazo[1,5-a]quinoxalin-1-yl]piperazine-1-carbaldehyde (PubChem CID 57028499) has the molecular formula C22H21ClN6O and a molecular weight of 420.90 g/mol. Its IUPAC name is 4-[4-(2-chloro-6-methylanilino)imidazo[1,5-a]quinoxalin-1-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[4-(2-chloro-6-methylanilino)imidazo[1,5-a]quinoxalin-1-yl]piperazine-1-carbaldehyde
PubChem CID57028499
Molecular FormulaC22H21ClN6O
Molecular Weight420.90 g/mol
Exact Mass420.15
IUPAC Name4-[4-(2-chloro-6-methylanilino)imidazo[1,5-a]quinoxalin-1-yl]piperazine-1-carbaldehyde
SMILESCc1cccc(Cl)c1Nc1nc2ccccc2n2c(N3CCN(C=O)CC3)ncc12
InChIInChI=1S/C22H21ClN6O/c1-15-5-4-6-16(23)20(15)26-21-19-13-24-22(28-11-9-27(14-30)10-12-28)29(19)18-8-3-2-7-17(18)25-21/h2-8,13-14H,9-12H2,1H3,(H,25,26)
InChIKeyMDNHELGWHLIGIK-UHFFFAOYSA-N
XLogP3.87
TPSA65.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2,6-dimethylanilino)imidazo[1,5-a]quinoxalin-1-yl]-2-phenylacetamide
CID 57098246
N-(2-chloro-6-methylphenyl)-7,8-dimethoxy-1-(nitrosomethyl)imidazo[1,5-a]quinoxalin-4-amine
CID 91007683
4-(2-chloro-6-methylanilino)-7,8-dimethoxy-N-phenylimidazo[1,5-a]quinoxaline-1-carboxamide
CID 57050263
[4-(2,4,6-trimethylanilino)imidazo[1,5-a]quinoxalin-1-yl]phosphonic acid
CID 57130935
2-chloro-N-(2-chloro-6-methylphenyl)-5-methylpyrimidin-4-amine
CID 79073312
5-(2-chloro-6-methylanilino)pyrazine-2-carboxylic acid
CID 107372478
4-N-(2-chloro-6-methylphenyl)quinoline-3,4-diamine
CID 103963431
2-(2-chloro-6-methylanilino)quinoline-3-carbonitrile
CID 66255713
3-[4-[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]piperazin-1-yl]propane-1,2-diol
CID 19605710
6-chloro-N-(2-chloro-6-methylphenyl)-2,5-dimethylpyrimidin-4-amine
CID 66256721
N-(2-chloro-6-methylphenyl)-9-methoxyimidazo[1,5-a]quinoxalin-3-amine
CID 67655468
5-bromo-2-chloro-N-(2-chloro-6-methylphenyl)pyrimidin-4-amine
CID 79073311

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-chloro-6-methylanilino)imidazo[1,5-a]quinoxalin-1-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[4-(2-chloro-6-methylanilino)imidazo[1,5-a]quinoxalin-1-yl]piperazine-1-carbaldehyde (CID 57028499) is 4-[4-(2-chloro-6-methylanilino)imidazo[1,5-a]quinoxalin-1-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[4-(2-chloro-6-methylanilino)imidazo[1,5-a]quinoxalin-1-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[4-(2-chloro-6-methylanilino)imidazo[1,5-a]quinoxalin-1-yl]piperazine-1-carbaldehyde is Cc1cccc(Cl)c1Nc1nc2ccccc2n2c(N3CCN(C=O)CC3)ncc12.
What is the InChIKey of 4-[4-(2-chloro-6-methylanilino)imidazo[1,5-a]quinoxalin-1-yl]piperazine-1-carbaldehyde?
The InChIKey is MDNHELGWHLIGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O/c1-15-5-4-6-16(23)20(15)26-21-19-13-24-22(28-11-9-27(14-30)10-12-28)29(19)18-8-3-2-7-17(18)25-21/h2-8,13-14H,9-12H2,1H3,(H,25,26).
What are the key properties of 4-[4-(2-chloro-6-methylanilino)imidazo[1,5-a]quinoxalin-1-yl]piperazine-1-carbaldehyde?
4-[4-(2-chloro-6-methylanilino)imidazo[1,5-a]quinoxalin-1-yl]piperazine-1-carbaldehyde has a molecular weight of 420.90 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-chloro-6-methylanilino)imidazo[1,5-a]quinoxalin-1-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 57028499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).