3-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-(4-chlorophenyl)-5-(dimethylamino)pentan-3-ol;1-(4-fluorophenyl)-3-[(2-methoxyquinolin-3-yl)-phenylmethyl]heptan-3-ol

C60H64BrClFN3O4 — CID 158192205

IUPAC3-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-(4-chlorophenyl)-5-(dimethylamino)pentan-3-ol;1-(4-fluorophenyl)-3-[(2-methoxyquinolin-3-yl)-phenylmethyl]heptan-3-ol
SMILESCCCCC(O)(CCc1ccc(F)cc1)C(c1ccccc1)c1cc2ccccc2nc1OC.COc1nc2ccc(Br)cc2cc1C(c1ccccc1)C(O)(CCc1ccc(Cl)cc1)CCN(C)C
InChIInChI=1S/C30H32BrClN2O2.C30H32FNO2/c1-34(2)18-17-30(35,16-15-21-9-12-25(32)13-10-21)28(22-7-5-4-6-8-22)26-20-23-19-24(31)11-14-27(23)33-29(26)36-3;1-3-4-19-30(33,20-18-22-14-16-25(31)17-15-22)28(23-10-6-5-7-11-23)26-21-24-12-8-9-13-27(24)32-29(26)34-2/h4-14,19-20,28,35H,15-18H2,1-3H3;5-17,21,28,33H,3-4,18-20H2,1-2H3
InChIKeyFZWYROHZDKNAFM-UHFFFAOYSA-N
MW1025.54 g/mol
LogP14.18
Rot. Bonds20

About 3-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-(4-chlorophenyl)-5-(dimethylamino)pentan-3-ol;1-(4-fluorophenyl)-3-[(2-methoxyquinolin-3-yl)-phenylmethyl]heptan-3-ol

3-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-(4-chlorophenyl)-5-(dimethylamino)pentan-3-ol;1-(4-fluorophenyl)-3-[(2-methoxyquinolin-3-yl)-phenylmethyl]heptan-3-ol (PubChem CID 158192205) has the molecular formula C60H64BrClFN3O4 and a molecular weight of 1025.54 g/mol. Its IUPAC name is 3-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-(4-chlorophenyl)-5-(dimethylamino)pentan-3-ol;1-(4-fluorophenyl)-3-[(2-methoxyquinolin-3-yl)-phenylmethyl]heptan-3-ol.

Molecular Properties

Compound Name3-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-(4-chlorophenyl)-5-(dimethylamino)pentan-3-ol;1-(4-fluorophenyl)-3-[(2-methoxyquinolin-3-yl)-phenylmethyl]heptan-3-ol
PubChem CID158192205
Molecular FormulaC60H64BrClFN3O4
Molecular Weight1025.54 g/mol
Exact Mass1023.38
IUPAC Name3-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-(4-chlorophenyl)-5-(dimethylamino)pentan-3-ol;1-(4-fluorophenyl)-3-[(2-methoxyquinolin-3-yl)-phenylmethyl]heptan-3-ol
SMILESCCCCC(O)(CCc1ccc(F)cc1)C(c1ccccc1)c1cc2ccccc2nc1OC.COc1nc2ccc(Br)cc2cc1C(c1ccccc1)C(O)(CCc1ccc(Cl)cc1)CCN(C)C
InChIInChI=1S/C30H32BrClN2O2.C30H32FNO2/c1-34(2)18-17-30(35,16-15-21-9-12-25(32)13-10-21)28(22-7-5-4-6-8-22)26-20-23-19-24(31)11-14-27(23)33-29(26)36-3;1-3-4-19-30(33,20-18-22-14-16-25(31)17-15-22)28(23-10-6-5-7-11-23)26-21-24-12-8-9-13-27(24)32-29(26)34-2/h4-14,19-20,28,35H,15-18H2,1-3H3;5-17,21,28,33H,3-4,18-20H2,1-2H3
InChIKeyFZWYROHZDKNAFM-UHFFFAOYSA-N
XLogP14.18
TPSA87.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001025.54
LogP ≤ 514.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-(4-chlorophenyl)-5-(dimethylamino)pentan-3-ol;1-(4-fluorophenyl)-3-[(2-methoxyquinolin-3-yl)-phenylmethyl]heptan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-(4-chlorophenyl)-5-(dimethylamino)pentan-3-ol;1-(4-fluorophenyl)-3-[(2-methoxyquinolin-3-yl)-phenylmethyl]heptan-3-ol?
The IUPAC name of 3-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-(4-chlorophenyl)-5-(dimethylamino)pentan-3-ol;1-(4-fluorophenyl)-3-[(2-methoxyquinolin-3-yl)-phenylmethyl]heptan-3-ol (CID 158192205) is 3-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-(4-chlorophenyl)-5-(dimethylamino)pentan-3-ol;1-(4-fluorophenyl)-3-[(2-methoxyquinolin-3-yl)-phenylmethyl]heptan-3-ol.
What is the SMILES notation for 3-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-(4-chlorophenyl)-5-(dimethylamino)pentan-3-ol;1-(4-fluorophenyl)-3-[(2-methoxyquinolin-3-yl)-phenylmethyl]heptan-3-ol?
The canonical SMILES for 3-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-(4-chlorophenyl)-5-(dimethylamino)pentan-3-ol;1-(4-fluorophenyl)-3-[(2-methoxyquinolin-3-yl)-phenylmethyl]heptan-3-ol is CCCCC(O)(CCc1ccc(F)cc1)C(c1ccccc1)c1cc2ccccc2nc1OC.COc1nc2ccc(Br)cc2cc1C(c1ccccc1)C(O)(CCc1ccc(Cl)cc1)CCN(C)C.
What is the InChIKey of 3-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-(4-chlorophenyl)-5-(dimethylamino)pentan-3-ol;1-(4-fluorophenyl)-3-[(2-methoxyquinolin-3-yl)-phenylmethyl]heptan-3-ol?
The InChIKey is FZWYROHZDKNAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32BrClN2O2.C30H32FNO2/c1-34(2)18-17-30(35,16-15-21-9-12-25(32)13-10-21)28(22-7-5-4-6-8-22)26-20-23-19-24(31)11-14-27(23)33-29(26)36-3;1-3-4-19-30(33,20-18-22-14-16-25(31)17-15-22)28(23-10-6-5-7-11-23)26-21-24-12-8-9-13-27(24)32-29(26)34-2/h4-14,19-20,28,35H,15-18H2,1-3H3;5-17,21,28,33H,3-4,18-20H2,1-2H3.
What are the key properties of 3-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-(4-chlorophenyl)-5-(dimethylamino)pentan-3-ol;1-(4-fluorophenyl)-3-[(2-methoxyquinolin-3-yl)-phenylmethyl]heptan-3-ol?
3-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-(4-chlorophenyl)-5-(dimethylamino)pentan-3-ol;1-(4-fluorophenyl)-3-[(2-methoxyquinolin-3-yl)-phenylmethyl]heptan-3-ol has a molecular weight of 1025.54 g/mol, XLogP of 14.18, 20 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-(4-chlorophenyl)-5-(dimethylamino)pentan-3-ol;1-(4-fluorophenyl)-3-[(2-methoxyquinolin-3-yl)-phenylmethyl]heptan-3-ol is sourced from PubChem (CID 158192205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).