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

C46H41F3N6O3 — CID 160872933

IUPAC7-[(4-methylphenyl)-[(6-methyl-3-pyridinyl)amino]methyl]quinolin-8-ol;6-methylpyridin-3-amine;quinolin-8-ol;4-(trifluoromethyl)benzaldehyde
SMILESCc1ccc(C(Nc2ccc(C)nc2)c2ccc3cccnc3c2O)cc1.Cc1ccc(N)cn1.O=Cc1ccc(C(F)(F)F)cc1.Oc1cccc2cccnc12
InChIInChI=1S/C23H21N3O.C9H7NO.C8H5F3O.C6H8N2/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;1-5-2-3-6(7)4-8-5/h3-14,21,26-27H,1-2H3;1-6,11H;1-5H;2-4H,7H2,1H3
InChIKeySLZOLOZUVUKTIO-UHFFFAOYSA-N
MW782.87 g/mol
LogP10.58
Rot. Bonds5

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

7-[(4-methylphenyl)-[(6-methyl-3-pyridinyl)amino]methyl]quinolin-8-ol;6-methylpyridin-3-amine;quinolin-8-ol;4-(trifluoromethyl)benzaldehyde (PubChem CID 160872933) has the molecular formula C46H41F3N6O3 and a molecular weight of 782.87 g/mol. Its IUPAC name is 7-[(4-methylphenyl)-[(6-methyl-3-pyridinyl)amino]methyl]quinolin-8-ol;6-methylpyridin-3-amine;quinolin-8-ol;4-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name7-[(4-methylphenyl)-[(6-methyl-3-pyridinyl)amino]methyl]quinolin-8-ol;6-methylpyridin-3-amine;quinolin-8-ol;4-(trifluoromethyl)benzaldehyde
PubChem CID160872933
Molecular FormulaC46H41F3N6O3
Molecular Weight782.87 g/mol
Exact Mass782.32
IUPAC Name7-[(4-methylphenyl)-[(6-methyl-3-pyridinyl)amino]methyl]quinolin-8-ol;6-methylpyridin-3-amine;quinolin-8-ol;4-(trifluoromethyl)benzaldehyde
SMILESCc1ccc(C(Nc2ccc(C)nc2)c2ccc3cccnc3c2O)cc1.Cc1ccc(N)cn1.O=Cc1ccc(C(F)(F)F)cc1.Oc1cccc2cccnc12
InChIInChI=1S/C23H21N3O.C9H7NO.C8H5F3O.C6H8N2/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;1-5-2-3-6(7)4-8-5/h3-14,21,26-27H,1-2H3;1-6,11H;1-5H;2-4H,7H2,1H3
InChIKeySLZOLOZUVUKTIO-UHFFFAOYSA-N
XLogP10.58
TPSA147.14 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.87
LogP ≤ 510.58
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 7-[(4-methylphenyl)-[(6-methyl-3-pyridinyl)amino]methyl]quinolin-8-ol;6-methylpyridin-3-amine;quinolin-8-ol;4-(trifluoromethyl)benzaldehyde?
The IUPAC name of 7-[(4-methylphenyl)-[(6-methyl-3-pyridinyl)amino]methyl]quinolin-8-ol;6-methylpyridin-3-amine;quinolin-8-ol;4-(trifluoromethyl)benzaldehyde (CID 160872933) is 7-[(4-methylphenyl)-[(6-methyl-3-pyridinyl)amino]methyl]quinolin-8-ol;6-methylpyridin-3-amine;quinolin-8-ol;4-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 7-[(4-methylphenyl)-[(6-methyl-3-pyridinyl)amino]methyl]quinolin-8-ol;6-methylpyridin-3-amine;quinolin-8-ol;4-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 7-[(4-methylphenyl)-[(6-methyl-3-pyridinyl)amino]methyl]quinolin-8-ol;6-methylpyridin-3-amine;quinolin-8-ol;4-(trifluoromethyl)benzaldehyde is Cc1ccc(C(Nc2ccc(C)nc2)c2ccc3cccnc3c2O)cc1.Cc1ccc(N)cn1.O=Cc1ccc(C(F)(F)F)cc1.Oc1cccc2cccnc12.
What is the InChIKey of 7-[(4-methylphenyl)-[(6-methyl-3-pyridinyl)amino]methyl]quinolin-8-ol;6-methylpyridin-3-amine;quinolin-8-ol;4-(trifluoromethyl)benzaldehyde?
The InChIKey is SLZOLOZUVUKTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O.C9H7NO.C8H5F3O.C6H8N2/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;1-5-2-3-6(7)4-8-5/h3-14,21,26-27H,1-2H3;1-6,11H;1-5H;2-4H,7H2,1H3.
What are the key properties of 7-[(4-methylphenyl)-[(6-methyl-3-pyridinyl)amino]methyl]quinolin-8-ol;6-methylpyridin-3-amine;quinolin-8-ol;4-(trifluoromethyl)benzaldehyde?
7-[(4-methylphenyl)-[(6-methyl-3-pyridinyl)amino]methyl]quinolin-8-ol;6-methylpyridin-3-amine;quinolin-8-ol;4-(trifluoromethyl)benzaldehyde has a molecular weight of 782.87 g/mol, XLogP of 10.58, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-methylphenyl)-[(6-methyl-3-pyridinyl)amino]methyl]quinolin-8-ol;6-methylpyridin-3-amine;quinolin-8-ol;4-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 160872933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).