2,6-dimethylpyridin-3-amine;7-[(4-methylphenyl)-[(6-methyl-3-pyridinyl)amino]methyl]quinolin-8-ol;quinolin-8-ol;4-(trifluoromethyl)benzaldehyde

C47H43F3N6O3 — CID 159997270

IUPAC2,6-dimethylpyridin-3-amine;7-[(4-methylphenyl)-[(6-methyl-3-pyridinyl)amino]methyl]quinolin-8-ol;quinolin-8-ol;4-(trifluoromethyl)benzaldehyde
SMILESCc1ccc(C(Nc2ccc(C)nc2)c2ccc3cccnc3c2O)cc1.Cc1ccc(N)c(C)n1.O=Cc1ccc(C(F)(F)F)cc1.Oc1cccc2cccnc12
InChIInChI=1S/C23H21N3O.C9H7NO.C8H5F3O.C7H10N2/c1-15-5-8-18(9-6-15)21(26-19-11-7-16(2)25-14-19)20-12-10-17-4-3-13-24-22(17)23(20)27;11-8-5-1-3-7-4-2-6-10-9(7)8;9-8(10,11)7-3-1-6(5-12)2-4-7;1-5-3-4-7(8)6(2)9-5/h3-14,21,26-27H,1-2H3;1-6,11H;1-5H;3-4H,8H2,1-2H3
InChIKeyOHRVGODMJJOTCA-UHFFFAOYSA-N
MW796.89 g/mol
LogP10.89
Rot. Bonds5

About 2,6-dimethylpyridin-3-amine;7-[(4-methylphenyl)-[(6-methyl-3-pyridinyl)amino]methyl]quinolin-8-ol;quinolin-8-ol;4-(trifluoromethyl)benzaldehyde

2,6-dimethylpyridin-3-amine;7-[(4-methylphenyl)-[(6-methyl-3-pyridinyl)amino]methyl]quinolin-8-ol;quinolin-8-ol;4-(trifluoromethyl)benzaldehyde (PubChem CID 159997270) has the molecular formula C47H43F3N6O3 and a molecular weight of 796.89 g/mol. Its IUPAC name is 2,6-dimethylpyridin-3-amine;7-[(4-methylphenyl)-[(6-methyl-3-pyridinyl)amino]methyl]quinolin-8-ol;quinolin-8-ol;4-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name2,6-dimethylpyridin-3-amine;7-[(4-methylphenyl)-[(6-methyl-3-pyridinyl)amino]methyl]quinolin-8-ol;quinolin-8-ol;4-(trifluoromethyl)benzaldehyde
PubChem CID159997270
Molecular FormulaC47H43F3N6O3
Molecular Weight796.89 g/mol
Exact Mass796.33
IUPAC Name2,6-dimethylpyridin-3-amine;7-[(4-methylphenyl)-[(6-methyl-3-pyridinyl)amino]methyl]quinolin-8-ol;quinolin-8-ol;4-(trifluoromethyl)benzaldehyde
SMILESCc1ccc(C(Nc2ccc(C)nc2)c2ccc3cccnc3c2O)cc1.Cc1ccc(N)c(C)n1.O=Cc1ccc(C(F)(F)F)cc1.Oc1cccc2cccnc12
InChIInChI=1S/C23H21N3O.C9H7NO.C8H5F3O.C7H10N2/c1-15-5-8-18(9-6-15)21(26-19-11-7-16(2)25-14-19)20-12-10-17-4-3-13-24-22(17)23(20)27;11-8-5-1-3-7-4-2-6-10-9(7)8;9-8(10,11)7-3-1-6(5-12)2-4-7;1-5-3-4-7(8)6(2)9-5/h3-14,21,26-27H,1-2H3;1-6,11H;1-5H;3-4H,8H2,1-2H3
InChIKeyOHRVGODMJJOTCA-UHFFFAOYSA-N
XLogP10.89
TPSA147.14 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.89
LogP ≤ 510.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Anthranilic acid, N-(alpha-(8-hydroxy-7-quinolyl)benzyl)-
CID 95307
N-[(8-Hydroxyquinolin-7-YL)(4-methylphenyl)methyl]benzamide
CID 2871966
n-[(8-Hydroxyquinolin-7-yl)(phenyl)methyl]benzamide
CID 2871881
7-[(4-Fluorophenyl)-(pyridin-3-ylamino)methyl]-2-methylquinolin-8-ol
CID 58533644
N-[(2-fluorophenyl)(8-hydroxy-7-quinolinyl)methyl]benzamide
CID 23824081
7-[(2-Fluorophenyl)-(pyridin-3-ylamino)methyl]-2-methylquinolin-8-ol
CID 137639582
Rac-7-((pyridin-3-ylamino)(4-(trifluoromethyl)phenyl)methyl)quinolin-8-ol
CID 2976838
8-Quinolinol, 7-(3-quinolylaminobenzyl)-
CID 3056878
Cambridge id 5838029
CID 2871922
Methyl 3-{[(8-hydroxyquinolin-7-yl)(pyridin-2-yl)methyl]amino}benzoate
CID 16449538
8-hydroxy-N-pyridin-3-ylquinoline-7-carboxamide
CID 44419283
7-[(2,4-Difluorophenyl)-(pyridin-3-ylamino)methyl]-2-methylquinolin-8-ol
CID 137644397

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylpyridin-3-amine;7-[(4-methylphenyl)-[(6-methyl-3-pyridinyl)amino]methyl]quinolin-8-ol;quinolin-8-ol;4-(trifluoromethyl)benzaldehyde?
The IUPAC name of 2,6-dimethylpyridin-3-amine;7-[(4-methylphenyl)-[(6-methyl-3-pyridinyl)amino]methyl]quinolin-8-ol;quinolin-8-ol;4-(trifluoromethyl)benzaldehyde (CID 159997270) is 2,6-dimethylpyridin-3-amine;7-[(4-methylphenyl)-[(6-methyl-3-pyridinyl)amino]methyl]quinolin-8-ol;quinolin-8-ol;4-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 2,6-dimethylpyridin-3-amine;7-[(4-methylphenyl)-[(6-methyl-3-pyridinyl)amino]methyl]quinolin-8-ol;quinolin-8-ol;4-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 2,6-dimethylpyridin-3-amine;7-[(4-methylphenyl)-[(6-methyl-3-pyridinyl)amino]methyl]quinolin-8-ol;quinolin-8-ol;4-(trifluoromethyl)benzaldehyde is Cc1ccc(C(Nc2ccc(C)nc2)c2ccc3cccnc3c2O)cc1.Cc1ccc(N)c(C)n1.O=Cc1ccc(C(F)(F)F)cc1.Oc1cccc2cccnc12.
What is the InChIKey of 2,6-dimethylpyridin-3-amine;7-[(4-methylphenyl)-[(6-methyl-3-pyridinyl)amino]methyl]quinolin-8-ol;quinolin-8-ol;4-(trifluoromethyl)benzaldehyde?
The InChIKey is OHRVGODMJJOTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O.C9H7NO.C8H5F3O.C7H10N2/c1-15-5-8-18(9-6-15)21(26-19-11-7-16(2)25-14-19)20-12-10-17-4-3-13-24-22(17)23(20)27;11-8-5-1-3-7-4-2-6-10-9(7)8;9-8(10,11)7-3-1-6(5-12)2-4-7;1-5-3-4-7(8)6(2)9-5/h3-14,21,26-27H,1-2H3;1-6,11H;1-5H;3-4H,8H2,1-2H3.
What are the key properties of 2,6-dimethylpyridin-3-amine;7-[(4-methylphenyl)-[(6-methyl-3-pyridinyl)amino]methyl]quinolin-8-ol;quinolin-8-ol;4-(trifluoromethyl)benzaldehyde?
2,6-dimethylpyridin-3-amine;7-[(4-methylphenyl)-[(6-methyl-3-pyridinyl)amino]methyl]quinolin-8-ol;quinolin-8-ol;4-(trifluoromethyl)benzaldehyde has a molecular weight of 796.89 g/mol, XLogP of 10.89, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylpyridin-3-amine;7-[(4-methylphenyl)-[(6-methyl-3-pyridinyl)amino]methyl]quinolin-8-ol;quinolin-8-ol;4-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 159997270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).