2,6-dichloro-N-[4-[hydroxy-[(1-methylimidazole-2-carbonyl)amino]amino]quinolin-8-yl]benzamide

C21H16Cl2N6O3 — CID 57037121

IUPAC2,6-dichloro-N-[4-[hydroxy-[(1-methylimidazole-2-carbonyl)amino]amino]quinolin-8-yl]benzamide
SMILESCn1ccnc1C(=O)NN(O)c1ccnc2c(NC(=O)c3c(Cl)cccc3Cl)cccc12
InChIInChI=1S/C21H16Cl2N6O3/c1-28-11-10-25-19(28)21(31)27-29(32)16-8-9-24-18-12(16)4-2-7-15(18)26-20(30)17-13(22)5-3-6-14(17)23/h2-11,32H,1H3,(H,26,30)(H,27,31)
InChIKeyUNXIKFXBPRMNPZ-UHFFFAOYSA-N
MW471.30 g/mol
LogP4.07
Rot. Bonds5

About 2,6-dichloro-N-[4-[hydroxy-[(1-methylimidazole-2-carbonyl)amino]amino]quinolin-8-yl]benzamide

2,6-dichloro-N-[4-[hydroxy-[(1-methylimidazole-2-carbonyl)amino]amino]quinolin-8-yl]benzamide (PubChem CID 57037121) has the molecular formula C21H16Cl2N6O3 and a molecular weight of 471.30 g/mol. Its IUPAC name is 2,6-dichloro-N-[4-[hydroxy-[(1-methylimidazole-2-carbonyl)amino]amino]quinolin-8-yl]benzamide.

Molecular Properties

Compound Name2,6-dichloro-N-[4-[hydroxy-[(1-methylimidazole-2-carbonyl)amino]amino]quinolin-8-yl]benzamide
PubChem CID57037121
Molecular FormulaC21H16Cl2N6O3
Molecular Weight471.30 g/mol
Exact Mass470.07
IUPAC Name2,6-dichloro-N-[4-[hydroxy-[(1-methylimidazole-2-carbonyl)amino]amino]quinolin-8-yl]benzamide
SMILESCn1ccnc1C(=O)NN(O)c1ccnc2c(NC(=O)c3c(Cl)cccc3Cl)cccc12
InChIInChI=1S/C21H16Cl2N6O3/c1-28-11-10-25-19(28)21(31)27-29(32)16-8-9-24-18-12(16)4-2-7-15(18)26-20(30)17-13(22)5-3-6-14(17)23/h2-11,32H,1H3,(H,26,30)(H,27,31)
InChIKeyUNXIKFXBPRMNPZ-UHFFFAOYSA-N
XLogP4.07
TPSA112.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.30
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,6-dichloro-N-[4-[2-methoxyethyl(methyl)amino]quinolin-8-yl]benzamide
CID 19592575
2,6-dichloro-N-[4-[methoxy(methyl)amino]quinolin-8-yl]benzamide
CID 19592665
N-[4-(2-acetyl-2-methylhydrazinyl)quinolin-8-yl]-2,6-dichlorobenzamide
CID 19592886
2,6-dichloro-N-(3,4-dichloroquinolin-8-yl)benzamide
CID 139782538
N-[4-(3-aminopropylamino)quinolin-8-yl]-2,6-dichlorobenzamide
CID 19592896
N-(5-bromoquinolin-8-yl)-2,6-dichlorobenzamide
CID 35286890
2,6-dichloro-N-(4-chloro-6-methylquinolin-8-yl)benzamide
CID 19592532
N-(4-acetyl-3-ethylquinolin-8-yl)-2,6-dichlorobenzamide
CID 19592898
N-[3-bromo-4-(bromomethyl)quinolin-8-yl]-2,6-dichlorobenzamide
CID 19592628
2,6-dichloro-N-[4-[(dimethylamino)methyl]-3-ethylquinolin-8-yl]benzamide
CID 19592923
2,6-dichloro-N-[3-(methoxymethyl)-4-pyrazol-1-ylquinolin-8-yl]benzamide
CID 19592781
2,6-dichloro-N-(4-chloro-5-methylquinolin-8-yl)benzamide
CID 19592406

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[4-[hydroxy-[(1-methylimidazole-2-carbonyl)amino]amino]quinolin-8-yl]benzamide?
The IUPAC name of 2,6-dichloro-N-[4-[hydroxy-[(1-methylimidazole-2-carbonyl)amino]amino]quinolin-8-yl]benzamide (CID 57037121) is 2,6-dichloro-N-[4-[hydroxy-[(1-methylimidazole-2-carbonyl)amino]amino]quinolin-8-yl]benzamide.
What is the SMILES notation for 2,6-dichloro-N-[4-[hydroxy-[(1-methylimidazole-2-carbonyl)amino]amino]quinolin-8-yl]benzamide?
The canonical SMILES for 2,6-dichloro-N-[4-[hydroxy-[(1-methylimidazole-2-carbonyl)amino]amino]quinolin-8-yl]benzamide is Cn1ccnc1C(=O)NN(O)c1ccnc2c(NC(=O)c3c(Cl)cccc3Cl)cccc12.
What is the InChIKey of 2,6-dichloro-N-[4-[hydroxy-[(1-methylimidazole-2-carbonyl)amino]amino]quinolin-8-yl]benzamide?
The InChIKey is UNXIKFXBPRMNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N6O3/c1-28-11-10-25-19(28)21(31)27-29(32)16-8-9-24-18-12(16)4-2-7-15(18)26-20(30)17-13(22)5-3-6-14(17)23/h2-11,32H,1H3,(H,26,30)(H,27,31).
What are the key properties of 2,6-dichloro-N-[4-[hydroxy-[(1-methylimidazole-2-carbonyl)amino]amino]quinolin-8-yl]benzamide?
2,6-dichloro-N-[4-[hydroxy-[(1-methylimidazole-2-carbonyl)amino]amino]quinolin-8-yl]benzamide has a molecular weight of 471.30 g/mol, XLogP of 4.07, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[4-[hydroxy-[(1-methylimidazole-2-carbonyl)amino]amino]quinolin-8-yl]benzamide is sourced from PubChem (CID 57037121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).