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

C23H21N4O3+ — CID 7439828

IUPAC2-methyl-7-[(R)-[(4-methylpyridin-1-ium-2-yl)amino]-(2-nitrophenyl)methyl]quinolin-8-ol
SMILESCc1cc[nH+]c(N[C@H](c2ccccc2[N+](=O)[O-])c2ccc3ccc(C)nc3c2O)c1
InChIInChI=1S/C23H20N4O3/c1-14-11-12-24-20(13-14)26-22(17-5-3-4-6-19(17)27(29)30)18-10-9-16-8-7-15(2)25-21(16)23(18)28/h3-13,22,28H,1-2H3,(H,24,26)/p+1/t22-/m1/s1
InChIKeyVXPGAZJVEWWXED-JOCHJYFZSA-O
MW401.45 g/mol
LogP4.48
Rot. Bonds5

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

2-methyl-7-[(R)-[(4-methylpyridin-1-ium-2-yl)amino]-(2-nitrophenyl)methyl]quinolin-8-ol (PubChem CID 7439828) has the molecular formula C23H21N4O3+ and a molecular weight of 401.45 g/mol. Its IUPAC name is 2-methyl-7-[(R)-[(4-methylpyridin-1-ium-2-yl)amino]-(2-nitrophenyl)methyl]quinolin-8-ol.

Molecular Properties

Compound Name2-methyl-7-[(R)-[(4-methylpyridin-1-ium-2-yl)amino]-(2-nitrophenyl)methyl]quinolin-8-ol
PubChem CID7439828
Molecular FormulaC23H21N4O3+
Molecular Weight401.45 g/mol
Exact Mass401.16
IUPAC Name2-methyl-7-[(R)-[(4-methylpyridin-1-ium-2-yl)amino]-(2-nitrophenyl)methyl]quinolin-8-ol
SMILESCc1cc[nH+]c(N[C@H](c2ccccc2[N+](=O)[O-])c2ccc3ccc(C)nc3c2O)c1
InChIInChI=1S/C23H20N4O3/c1-14-11-12-24-20(13-14)26-22(17-5-3-4-6-19(17)27(29)30)18-10-9-16-8-7-15(2)25-21(16)23(18)28/h3-13,22,28H,1-2H3,(H,24,26)/p+1/t22-/m1/s1
InChIKeyVXPGAZJVEWWXED-JOCHJYFZSA-O
XLogP4.48
TPSA102.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze 2-methyl-7-[(R)-[(4-methylpyridin-1-ium-2-yl)amino]-(2-nitrophenyl)methyl]quinolin-8-ol with MolForge

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Related Compounds

7-[(R)-(3-ethoxy-2-hydroxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]-2-methylquinolin-8-ol
CID 7500221
7-[(R)-(4-methoxy-3-methylphenyl)-(pyridin-1-ium-2-ylamino)methyl]-2-methylquinolin-8-ol
CID 6980594
7-[(S)-[(4-methylpyridin-1-ium-2-yl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol
CID 7025586
7-[(R)-(2-methoxyphenyl)-[(6-methylpyridin-1-ium-2-yl)amino]methyl]-2-methylquinolin-8-ol
CID 7307119
7-[anilino-(2,4-dimethylphenyl)methyl]-2-methylquinolin-8-ol;2,2,2-trifluoroacetic acid
CID 53383539
7-[(3-ethoxy-4-methoxyphenyl)-[(4-methylpyridin-1-ium-2-yl)amino]methyl]quinolin-8-ol
CID 6009252
2-methyl-7-[(2-methylphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol
CID 2907464
7-[(4-fluorophenyl)-(4-methyl-2-nitroanilino)methyl]quinolin-8-ol
CID 19233197
7-[(R)-(4-hydroxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]-2-methylquinolin-8-ol
CID 1347792
7-[(S)-(4-hydroxyphenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-2-methylquinolin-8-ol
CID 2054369
7-[anilino-(4-fluorophenyl)methyl]-2-methylquinolin-8-ol
CID 19233140
2-methyl-7-[[(6-methyl-2-pyridinyl)amino]-(2,3,4-trimethoxyphenyl)methyl]quinolin-8-ol
CID 2940765

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[(R)-[(4-methylpyridin-1-ium-2-yl)amino]-(2-nitrophenyl)methyl]quinolin-8-ol?
The IUPAC name of 2-methyl-7-[(R)-[(4-methylpyridin-1-ium-2-yl)amino]-(2-nitrophenyl)methyl]quinolin-8-ol (CID 7439828) is 2-methyl-7-[(R)-[(4-methylpyridin-1-ium-2-yl)amino]-(2-nitrophenyl)methyl]quinolin-8-ol.
What is the SMILES notation for 2-methyl-7-[(R)-[(4-methylpyridin-1-ium-2-yl)amino]-(2-nitrophenyl)methyl]quinolin-8-ol?
The canonical SMILES for 2-methyl-7-[(R)-[(4-methylpyridin-1-ium-2-yl)amino]-(2-nitrophenyl)methyl]quinolin-8-ol is Cc1cc[nH+]c(N[C@H](c2ccccc2[N+](=O)[O-])c2ccc3ccc(C)nc3c2O)c1.
What is the InChIKey of 2-methyl-7-[(R)-[(4-methylpyridin-1-ium-2-yl)amino]-(2-nitrophenyl)methyl]quinolin-8-ol?
The InChIKey is VXPGAZJVEWWXED-JOCHJYFZSA-O. The full InChI is InChI=1S/C23H20N4O3/c1-14-11-12-24-20(13-14)26-22(17-5-3-4-6-19(17)27(29)30)18-10-9-16-8-7-15(2)25-21(16)23(18)28/h3-13,22,28H,1-2H3,(H,24,26)/p+1/t22-/m1/s1.
What are the key properties of 2-methyl-7-[(R)-[(4-methylpyridin-1-ium-2-yl)amino]-(2-nitrophenyl)methyl]quinolin-8-ol?
2-methyl-7-[(R)-[(4-methylpyridin-1-ium-2-yl)amino]-(2-nitrophenyl)methyl]quinolin-8-ol has a molecular weight of 401.45 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[(R)-[(4-methylpyridin-1-ium-2-yl)amino]-(2-nitrophenyl)methyl]quinolin-8-ol is sourced from PubChem (CID 7439828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).