7-[(S)-(3-bromo-4,5-dimethoxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol

C23H21BrN3O3+ — CID 7118139

IUPAC7-[(S)-(3-bromo-4,5-dimethoxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol
SMILESCOc1cc([C@H](Nc2cccc[nH+]2)c2ccc3cccnc3c2O)cc(Br)c1OC
InChIInChI=1S/C23H20BrN3O3/c1-29-18-13-15(12-17(24)23(18)30-2)20(27-19-7-3-4-10-25-19)16-9-8-14-6-5-11-26-21(14)22(16)28/h3-13,20,28H,1-2H3,(H,25,27)/p+1/t20-/m0/s1
InChIKeyYTSQXCDEMAKOKZ-FQEVSTJZSA-O
MW467.34 g/mol
LogP4.74
Rot. Bonds6

About 7-[(S)-(3-bromo-4,5-dimethoxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol

7-[(S)-(3-bromo-4,5-dimethoxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol (PubChem CID 7118139) has the molecular formula C23H21BrN3O3+ and a molecular weight of 467.34 g/mol. Its IUPAC name is 7-[(S)-(3-bromo-4,5-dimethoxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol.

Molecular Properties

Compound Name7-[(S)-(3-bromo-4,5-dimethoxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol
PubChem CID7118139
Molecular FormulaC23H21BrN3O3+
Molecular Weight467.34 g/mol
Exact Mass466.08
IUPAC Name7-[(S)-(3-bromo-4,5-dimethoxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol
SMILESCOc1cc([C@H](Nc2cccc[nH+]2)c2ccc3cccnc3c2O)cc(Br)c1OC
InChIInChI=1S/C23H20BrN3O3/c1-29-18-13-15(12-17(24)23(18)30-2)20(27-19-7-3-4-10-25-19)16-9-8-14-6-5-11-26-21(14)22(16)28/h3-13,20,28H,1-2H3,(H,25,27)/p+1/t20-/m0/s1
InChIKeyYTSQXCDEMAKOKZ-FQEVSTJZSA-O
XLogP4.74
TPSA77.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.34
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[(S)-(3-bromo-4,5-dimethoxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol with MolForge

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Related Compounds

7-[(R)-(3-bromo-4-methoxyphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol
CID 26366116
7-[(R)-(4-chlorophenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol
CID 6980884
7-[(S)-(4-propan-2-yloxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol
CID 7012634
7-[(S)-(4-ethylphenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol
CID 7106312
7-[pyridin-1-ium-3-yl-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol
CID 4196680
7-[(3-ethoxy-4-methoxyphenyl)-[(4-methylpyridin-1-ium-2-yl)amino]methyl]quinolin-8-ol
CID 6009252
7-[(R)-(4-methoxy-3-methylphenyl)-(pyridin-1-ium-2-ylamino)methyl]-2-methylquinolin-8-ol
CID 6980594
7-[(pyridin-1-ium-2-ylamino)-thiophen-2-ylmethyl]quinolin-8-ol
CID 3625041
7-[(4-hydroxy-3,5-dimethoxyphenyl)-[(5-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol
CID 162668822
7-[(3-hydroxy-4-methoxyphenyl)-(3-methylanilino)methyl]quinolin-8-ol
CID 131971975
N-[(3,4-dimethoxyphenyl)-(8-hydroxyquinolin-7-yl)methyl]acetamide
CID 2872334
7-[[(6-methylpyridin-1-ium-2-yl)amino]-pyridin-1-ium-4-ylmethyl]quinolin-8-ol
CID 3642270

Frequently Asked Questions

What is the IUPAC name of 7-[(S)-(3-bromo-4,5-dimethoxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol?
The IUPAC name of 7-[(S)-(3-bromo-4,5-dimethoxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol (CID 7118139) is 7-[(S)-(3-bromo-4,5-dimethoxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol.
What is the SMILES notation for 7-[(S)-(3-bromo-4,5-dimethoxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol?
The canonical SMILES for 7-[(S)-(3-bromo-4,5-dimethoxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol is COc1cc([C@H](Nc2cccc[nH+]2)c2ccc3cccnc3c2O)cc(Br)c1OC.
What is the InChIKey of 7-[(S)-(3-bromo-4,5-dimethoxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol?
The InChIKey is YTSQXCDEMAKOKZ-FQEVSTJZSA-O. The full InChI is InChI=1S/C23H20BrN3O3/c1-29-18-13-15(12-17(24)23(18)30-2)20(27-19-7-3-4-10-25-19)16-9-8-14-6-5-11-26-21(14)22(16)28/h3-13,20,28H,1-2H3,(H,25,27)/p+1/t20-/m0/s1.
What are the key properties of 7-[(S)-(3-bromo-4,5-dimethoxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol?
7-[(S)-(3-bromo-4,5-dimethoxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol has a molecular weight of 467.34 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(S)-(3-bromo-4,5-dimethoxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol is sourced from PubChem (CID 7118139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).