8-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(5-formyl-1H-imidazol-2-yl)quinoxaline-5-carboxamide;8-(2,6-dichloro-3,5-dimethoxyphenyl)quinoxaline-5-carboxylic acid;5-[(4-methylpiperazin-1-yl)methyl]-1H-imidazol-2-amine

C47H44Cl4N12O8 — CID 87513671

IUPAC8-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(5-formyl-1H-imidazol-2-yl)quinoxaline-5-carboxamide;8-(2,6-dichloro-3,5-dimethoxyphenyl)quinoxaline-5-carboxylic acid;5-[(4-methylpiperazin-1-yl)methyl]-1H-imidazol-2-amine
SMILESCN1CCN(Cc2cnc(N)[nH]2)CC1.COc1cc(OC)c(Cl)c(-c2ccc(C(=O)Nc3ncc(C=O)[nH]3)c3nccnc23)c1Cl.COc1cc(OC)c(Cl)c(-c2ccc(C(=O)O)c3nccnc23)c1Cl
InChIInChI=1S/C21H15Cl2N5O4.C17H12Cl2N2O4.C9H17N5/c1-31-13-7-14(32-2)17(23)15(16(13)22)11-3-4-12(19-18(11)24-5-6-25-19)20(30)28-21-26-8-10(9-29)27-21;1-24-10-7-11(25-2)14(19)12(13(10)18)8-3-4-9(17(22)23)16-15(8)20-5-6-21-16;1-13-2-4-14(5-3-13)7-8-6-11-9(10)12-8/h3-9H,1-2H3,(H2,26,27,28,30);3-7H,1-2H3,(H,22,23);6H,2-5,7H2,1H3,(H3,10,11,12)
InChIKeyXEZSJMGUCXBMSR-UHFFFAOYSA-N
MW1046.76 g/mol
LogP8.47
Rot. Bonds12

About 8-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(5-formyl-1H-imidazol-2-yl)quinoxaline-5-carboxamide;8-(2,6-dichloro-3,5-dimethoxyphenyl)quinoxaline-5-carboxylic acid;5-[(4-methylpiperazin-1-yl)methyl]-1H-imidazol-2-amine

8-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(5-formyl-1H-imidazol-2-yl)quinoxaline-5-carboxamide;8-(2,6-dichloro-3,5-dimethoxyphenyl)quinoxaline-5-carboxylic acid;5-[(4-methylpiperazin-1-yl)methyl]-1H-imidazol-2-amine (PubChem CID 87513671) has the molecular formula C47H44Cl4N12O8 and a molecular weight of 1046.76 g/mol. Its IUPAC name is 8-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(5-formyl-1H-imidazol-2-yl)quinoxaline-5-carboxamide;8-(2,6-dichloro-3,5-dimethoxyphenyl)quinoxaline-5-carboxylic acid;5-[(4-methylpiperazin-1-yl)methyl]-1H-imidazol-2-amine.

Molecular Properties

Compound Name8-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(5-formyl-1H-imidazol-2-yl)quinoxaline-5-carboxamide;8-(2,6-dichloro-3,5-dimethoxyphenyl)quinoxaline-5-carboxylic acid;5-[(4-methylpiperazin-1-yl)methyl]-1H-imidazol-2-amine
PubChem CID87513671
Molecular FormulaC47H44Cl4N12O8
Molecular Weight1046.76 g/mol
Exact Mass1044.22
IUPAC Name8-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(5-formyl-1H-imidazol-2-yl)quinoxaline-5-carboxamide;8-(2,6-dichloro-3,5-dimethoxyphenyl)quinoxaline-5-carboxylic acid;5-[(4-methylpiperazin-1-yl)methyl]-1H-imidazol-2-amine
SMILESCN1CCN(Cc2cnc(N)[nH]2)CC1.COc1cc(OC)c(Cl)c(-c2ccc(C(=O)Nc3ncc(C=O)[nH]3)c3nccnc23)c1Cl.COc1cc(OC)c(Cl)c(-c2ccc(C(=O)O)c3nccnc23)c1Cl
InChIInChI=1S/C21H15Cl2N5O4.C17H12Cl2N2O4.C9H17N5/c1-31-13-7-14(32-2)17(23)15(16(13)22)11-3-4-12(19-18(11)24-5-6-25-19)20(30)28-21-26-8-10(9-29)27-21;1-24-10-7-11(25-2)14(19)12(13(10)18)8-3-4-9(17(22)23)16-15(8)20-5-6-21-16;1-13-2-4-14(5-3-13)7-8-6-11-9(10)12-8/h3-9H,1-2H3,(H2,26,27,28,30);3-7H,1-2H3,(H,22,23);6H,2-5,7H2,1H3,(H3,10,11,12)
InChIKeyXEZSJMGUCXBMSR-UHFFFAOYSA-N
XLogP8.47
TPSA261.81 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001046.76
LogP ≤ 58.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(5-formyl-1H-imidazol-2-yl)quinoxaline-5-carboxamide;8-(2,6-dichloro-3,5-dimethoxyphenyl)quinoxaline-5-carboxylic acid;5-[(4-methylpiperazin-1-yl)methyl]-1H-imidazol-2-amine?
The IUPAC name of 8-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(5-formyl-1H-imidazol-2-yl)quinoxaline-5-carboxamide;8-(2,6-dichloro-3,5-dimethoxyphenyl)quinoxaline-5-carboxylic acid;5-[(4-methylpiperazin-1-yl)methyl]-1H-imidazol-2-amine (CID 87513671) is 8-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(5-formyl-1H-imidazol-2-yl)quinoxaline-5-carboxamide;8-(2,6-dichloro-3,5-dimethoxyphenyl)quinoxaline-5-carboxylic acid;5-[(4-methylpiperazin-1-yl)methyl]-1H-imidazol-2-amine.
What is the SMILES notation for 8-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(5-formyl-1H-imidazol-2-yl)quinoxaline-5-carboxamide;8-(2,6-dichloro-3,5-dimethoxyphenyl)quinoxaline-5-carboxylic acid;5-[(4-methylpiperazin-1-yl)methyl]-1H-imidazol-2-amine?
The canonical SMILES for 8-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(5-formyl-1H-imidazol-2-yl)quinoxaline-5-carboxamide;8-(2,6-dichloro-3,5-dimethoxyphenyl)quinoxaline-5-carboxylic acid;5-[(4-methylpiperazin-1-yl)methyl]-1H-imidazol-2-amine is CN1CCN(Cc2cnc(N)[nH]2)CC1.COc1cc(OC)c(Cl)c(-c2ccc(C(=O)Nc3ncc(C=O)[nH]3)c3nccnc23)c1Cl.COc1cc(OC)c(Cl)c(-c2ccc(C(=O)O)c3nccnc23)c1Cl.
What is the InChIKey of 8-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(5-formyl-1H-imidazol-2-yl)quinoxaline-5-carboxamide;8-(2,6-dichloro-3,5-dimethoxyphenyl)quinoxaline-5-carboxylic acid;5-[(4-methylpiperazin-1-yl)methyl]-1H-imidazol-2-amine?
The InChIKey is XEZSJMGUCXBMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N5O4.C17H12Cl2N2O4.C9H17N5/c1-31-13-7-14(32-2)17(23)15(16(13)22)11-3-4-12(19-18(11)24-5-6-25-19)20(30)28-21-26-8-10(9-29)27-21;1-24-10-7-11(25-2)14(19)12(13(10)18)8-3-4-9(17(22)23)16-15(8)20-5-6-21-16;1-13-2-4-14(5-3-13)7-8-6-11-9(10)12-8/h3-9H,1-2H3,(H2,26,27,28,30);3-7H,1-2H3,(H,22,23);6H,2-5,7H2,1H3,(H3,10,11,12).
What are the key properties of 8-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(5-formyl-1H-imidazol-2-yl)quinoxaline-5-carboxamide;8-(2,6-dichloro-3,5-dimethoxyphenyl)quinoxaline-5-carboxylic acid;5-[(4-methylpiperazin-1-yl)methyl]-1H-imidazol-2-amine?
8-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(5-formyl-1H-imidazol-2-yl)quinoxaline-5-carboxamide;8-(2,6-dichloro-3,5-dimethoxyphenyl)quinoxaline-5-carboxylic acid;5-[(4-methylpiperazin-1-yl)methyl]-1H-imidazol-2-amine has a molecular weight of 1046.76 g/mol, XLogP of 8.47, 12 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(5-formyl-1H-imidazol-2-yl)quinoxaline-5-carboxamide;8-(2,6-dichloro-3,5-dimethoxyphenyl)quinoxaline-5-carboxylic acid;5-[(4-methylpiperazin-1-yl)methyl]-1H-imidazol-2-amine is sourced from PubChem (CID 87513671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).