7-[(R)-[(3-hydroxypyridin-1-ium-2-yl)amino]-(4-nitrophenyl)methyl]quinolin-8-ol

C21H17N4O4+ — CID 7808519

IUPAC7-[(R)-[(3-hydroxypyridin-1-ium-2-yl)amino]-(4-nitrophenyl)methyl]quinolin-8-ol
SMILESO=[N+]([O-])c1ccc([C@@H](Nc2[nH+]cccc2O)c2ccc3cccnc3c2O)cc1
InChIInChI=1S/C21H16N4O4/c26-17-4-2-12-23-21(17)24-18(14-5-8-15(9-6-14)25(28)29)16-10-7-13-3-1-11-22-19(13)20(16)27/h1-12,18,26-27H,(H,23,24)/p+1/t18-/m1/s1
InChIKeyXUWBUPJKQGWMNX-GOSISDBHSA-O
MW389.39 g/mol
LogP3.57
Rot. Bonds5

About 7-[(R)-[(3-hydroxypyridin-1-ium-2-yl)amino]-(4-nitrophenyl)methyl]quinolin-8-ol

7-[(R)-[(3-hydroxypyridin-1-ium-2-yl)amino]-(4-nitrophenyl)methyl]quinolin-8-ol (PubChem CID 7808519) has the molecular formula C21H17N4O4+ and a molecular weight of 389.39 g/mol. Its IUPAC name is 7-[(R)-[(3-hydroxypyridin-1-ium-2-yl)amino]-(4-nitrophenyl)methyl]quinolin-8-ol.

Molecular Properties

Compound Name7-[(R)-[(3-hydroxypyridin-1-ium-2-yl)amino]-(4-nitrophenyl)methyl]quinolin-8-ol
PubChem CID7808519
Molecular FormulaC21H17N4O4+
Molecular Weight389.39 g/mol
Exact Mass389.12
IUPAC Name7-[(R)-[(3-hydroxypyridin-1-ium-2-yl)amino]-(4-nitrophenyl)methyl]quinolin-8-ol
SMILESO=[N+]([O-])c1ccc([C@@H](Nc2[nH+]cccc2O)c2ccc3cccnc3c2O)cc1
InChIInChI=1S/C21H16N4O4/c26-17-4-2-12-23-21(17)24-18(14-5-8-15(9-6-14)25(28)29)16-10-7-13-3-1-11-22-19(13)20(16)27/h1-12,18,26-27H,(H,23,24)/p+1/t18-/m1/s1
InChIKeyXUWBUPJKQGWMNX-GOSISDBHSA-O
XLogP3.57
TPSA122.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(R)-[(3-hydroxypyridin-1-ium-2-yl)amino]-(4-nitrophenyl)methyl]quinolin-8-ol?
The IUPAC name of 7-[(R)-[(3-hydroxypyridin-1-ium-2-yl)amino]-(4-nitrophenyl)methyl]quinolin-8-ol (CID 7808519) is 7-[(R)-[(3-hydroxypyridin-1-ium-2-yl)amino]-(4-nitrophenyl)methyl]quinolin-8-ol.
What is the SMILES notation for 7-[(R)-[(3-hydroxypyridin-1-ium-2-yl)amino]-(4-nitrophenyl)methyl]quinolin-8-ol?
The canonical SMILES for 7-[(R)-[(3-hydroxypyridin-1-ium-2-yl)amino]-(4-nitrophenyl)methyl]quinolin-8-ol is O=[N+]([O-])c1ccc([C@@H](Nc2[nH+]cccc2O)c2ccc3cccnc3c2O)cc1.
What is the InChIKey of 7-[(R)-[(3-hydroxypyridin-1-ium-2-yl)amino]-(4-nitrophenyl)methyl]quinolin-8-ol?
The InChIKey is XUWBUPJKQGWMNX-GOSISDBHSA-O. The full InChI is InChI=1S/C21H16N4O4/c26-17-4-2-12-23-21(17)24-18(14-5-8-15(9-6-14)25(28)29)16-10-7-13-3-1-11-22-19(13)20(16)27/h1-12,18,26-27H,(H,23,24)/p+1/t18-/m1/s1.
What are the key properties of 7-[(R)-[(3-hydroxypyridin-1-ium-2-yl)amino]-(4-nitrophenyl)methyl]quinolin-8-ol?
7-[(R)-[(3-hydroxypyridin-1-ium-2-yl)amino]-(4-nitrophenyl)methyl]quinolin-8-ol has a molecular weight of 389.39 g/mol, XLogP of 3.57, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(R)-[(3-hydroxypyridin-1-ium-2-yl)amino]-(4-nitrophenyl)methyl]quinolin-8-ol is sourced from PubChem (CID 7808519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).