4-chloro-1-(4-methoxyphenyl)-7-(trifluoromethyl)imidazo[4,5-c]quinoline;3-[[1-(4-methoxyphenyl)-7-(trifluoromethyl)imidazo[4,5-c]quinolin-4-yl]amino]propan-1-ol

C39H30ClF6N7O3 — CID 158587331

IUPAC4-chloro-1-(4-methoxyphenyl)-7-(trifluoromethyl)imidazo[4,5-c]quinoline;3-[[1-(4-methoxyphenyl)-7-(trifluoromethyl)imidazo[4,5-c]quinolin-4-yl]amino]propan-1-ol
SMILESCOc1ccc(-n2cnc3c(Cl)nc4cc(C(F)(F)F)ccc4c32)cc1.COc1ccc(-n2cnc3c(NCCCO)nc4cc(C(F)(F)F)ccc4c32)cc1
InChIInChI=1S/C21H19F3N4O2.C18H11ClF3N3O/c1-30-15-6-4-14(5-7-15)28-12-26-18-19(28)16-8-3-13(21(22,23)24)11-17(16)27-20(18)25-9-2-10-29;1-26-12-5-3-11(4-6-12)25-9-23-15-16(25)13-7-2-10(18(20,21)22)8-14(13)24-17(15)19/h3-8,11-12,29H,2,9-10H2,1H3,(H,25,27);2-9H,1H3
InChIKeyHTZKLBKCPLLYGW-UHFFFAOYSA-N
MW794.16 g/mol
LogP9.65
Rot. Bonds8

About 4-chloro-1-(4-methoxyphenyl)-7-(trifluoromethyl)imidazo[4,5-c]quinoline;3-[[1-(4-methoxyphenyl)-7-(trifluoromethyl)imidazo[4,5-c]quinolin-4-yl]amino]propan-1-ol

4-chloro-1-(4-methoxyphenyl)-7-(trifluoromethyl)imidazo[4,5-c]quinoline;3-[[1-(4-methoxyphenyl)-7-(trifluoromethyl)imidazo[4,5-c]quinolin-4-yl]amino]propan-1-ol (PubChem CID 158587331) has the molecular formula C39H30ClF6N7O3 and a molecular weight of 794.16 g/mol. Its IUPAC name is 4-chloro-1-(4-methoxyphenyl)-7-(trifluoromethyl)imidazo[4,5-c]quinoline;3-[[1-(4-methoxyphenyl)-7-(trifluoromethyl)imidazo[4,5-c]quinolin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name4-chloro-1-(4-methoxyphenyl)-7-(trifluoromethyl)imidazo[4,5-c]quinoline;3-[[1-(4-methoxyphenyl)-7-(trifluoromethyl)imidazo[4,5-c]quinolin-4-yl]amino]propan-1-ol
PubChem CID158587331
Molecular FormulaC39H30ClF6N7O3
Molecular Weight794.16 g/mol
Exact Mass793.20
IUPAC Name4-chloro-1-(4-methoxyphenyl)-7-(trifluoromethyl)imidazo[4,5-c]quinoline;3-[[1-(4-methoxyphenyl)-7-(trifluoromethyl)imidazo[4,5-c]quinolin-4-yl]amino]propan-1-ol
SMILESCOc1ccc(-n2cnc3c(Cl)nc4cc(C(F)(F)F)ccc4c32)cc1.COc1ccc(-n2cnc3c(NCCCO)nc4cc(C(F)(F)F)ccc4c32)cc1
InChIInChI=1S/C21H19F3N4O2.C18H11ClF3N3O/c1-30-15-6-4-14(5-7-15)28-12-26-18-19(28)16-8-3-13(21(22,23)24)11-17(16)27-20(18)25-9-2-10-29;1-26-12-5-3-11(4-6-12)25-9-23-15-16(25)13-7-2-10(18(20,21)22)8-14(13)24-17(15)19/h3-8,11-12,29H,2,9-10H2,1H3,(H,25,27);2-9H,1H3
InChIKeyHTZKLBKCPLLYGW-UHFFFAOYSA-N
XLogP9.65
TPSA112.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.16
LogP ≤ 59.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(6-Chloro-2-methoxyacridin-9-yl)amino]butyl]-2-[3-(2,6-diaminopurin-9-yl)propyl]guanidine
CID 10370609
N'-[2-(6-aminopurin-9-yl)ethyl]-N-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]propane-1,3-diamine
CID 10098599
N-[3-(4-amino-7,8-dihydropurino[9,8-a]imidazol-6-yl)propyl]-N'-(6-chloro-2-methoxyacridin-9-yl)propane-1,3-diamine
CID 15451635
9-[2-[3-[3-[(6-Chloro-2-methoxyacridin-9-yl)amino]propylamino]propylamino]ethyl]purine-2,6-diamine
CID 44341236
6-N-[2-(4-methoxyphenyl)ethyl]-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117085670
2-(3-Methoxyphenyl)-7-methyl-1-(2-piperidin-4-ylethyl)-4-(trifluoromethyl)imidazo[4,5-c]quinoline
CID 17838428
2-(2-Methoxyphenyl)-7-methyl-1-(2-piperidin-4-ylethyl)-4-(trifluoromethyl)imidazo[4,5-c]quinoline
CID 17838516
4-Chloro-8-methoxy-1-(2-piperidin-4-ylethyl)-2-(trifluoromethyl)imidazo[4,5-c]quinoline
CID 18668759
2-{4-[(3-chloro-4-{[8-(trifluoromethyl)quinolin-4-yl]oxy}phenyl)amino]-5H-pyrrolo[3,2-d]pyrimidin-5-yl}ethanol
CID 59139582
4-chloro-1-(4-methoxy-phenyl)-7-trifluoromethyl-1H-imidazo[4,5-c]quinoline
CID 59333318
3-{[1-(4-methoxyphenyl)-7-(trifluoromethyl)-1H-imidazo[4,5-c]quinolin-4-yl]amino}propan-1-ol
CID 59333332
[3-[3-(4-Methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]anilino]-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methanol
CID 70795226

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(4-methoxyphenyl)-7-(trifluoromethyl)imidazo[4,5-c]quinoline;3-[[1-(4-methoxyphenyl)-7-(trifluoromethyl)imidazo[4,5-c]quinolin-4-yl]amino]propan-1-ol?
The IUPAC name of 4-chloro-1-(4-methoxyphenyl)-7-(trifluoromethyl)imidazo[4,5-c]quinoline;3-[[1-(4-methoxyphenyl)-7-(trifluoromethyl)imidazo[4,5-c]quinolin-4-yl]amino]propan-1-ol (CID 158587331) is 4-chloro-1-(4-methoxyphenyl)-7-(trifluoromethyl)imidazo[4,5-c]quinoline;3-[[1-(4-methoxyphenyl)-7-(trifluoromethyl)imidazo[4,5-c]quinolin-4-yl]amino]propan-1-ol.
What is the SMILES notation for 4-chloro-1-(4-methoxyphenyl)-7-(trifluoromethyl)imidazo[4,5-c]quinoline;3-[[1-(4-methoxyphenyl)-7-(trifluoromethyl)imidazo[4,5-c]quinolin-4-yl]amino]propan-1-ol?
The canonical SMILES for 4-chloro-1-(4-methoxyphenyl)-7-(trifluoromethyl)imidazo[4,5-c]quinoline;3-[[1-(4-methoxyphenyl)-7-(trifluoromethyl)imidazo[4,5-c]quinolin-4-yl]amino]propan-1-ol is COc1ccc(-n2cnc3c(Cl)nc4cc(C(F)(F)F)ccc4c32)cc1.COc1ccc(-n2cnc3c(NCCCO)nc4cc(C(F)(F)F)ccc4c32)cc1.
What is the InChIKey of 4-chloro-1-(4-methoxyphenyl)-7-(trifluoromethyl)imidazo[4,5-c]quinoline;3-[[1-(4-methoxyphenyl)-7-(trifluoromethyl)imidazo[4,5-c]quinolin-4-yl]amino]propan-1-ol?
The InChIKey is HTZKLBKCPLLYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2.C18H11ClF3N3O/c1-30-15-6-4-14(5-7-15)28-12-26-18-19(28)16-8-3-13(21(22,23)24)11-17(16)27-20(18)25-9-2-10-29;1-26-12-5-3-11(4-6-12)25-9-23-15-16(25)13-7-2-10(18(20,21)22)8-14(13)24-17(15)19/h3-8,11-12,29H,2,9-10H2,1H3,(H,25,27);2-9H,1H3.
What are the key properties of 4-chloro-1-(4-methoxyphenyl)-7-(trifluoromethyl)imidazo[4,5-c]quinoline;3-[[1-(4-methoxyphenyl)-7-(trifluoromethyl)imidazo[4,5-c]quinolin-4-yl]amino]propan-1-ol?
4-chloro-1-(4-methoxyphenyl)-7-(trifluoromethyl)imidazo[4,5-c]quinoline;3-[[1-(4-methoxyphenyl)-7-(trifluoromethyl)imidazo[4,5-c]quinolin-4-yl]amino]propan-1-ol has a molecular weight of 794.16 g/mol, XLogP of 9.65, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(4-methoxyphenyl)-7-(trifluoromethyl)imidazo[4,5-c]quinoline;3-[[1-(4-methoxyphenyl)-7-(trifluoromethyl)imidazo[4,5-c]quinolin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 158587331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).