3-amino-2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]propane-1,2-diol;4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4,5-dihydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;methane;8-methoxyquinoline-6-carbonyl chloride;8-methoxyquinoline-6-carboxylic acid

C68H73Cl3F2N6O13 — CID 157108708

IUPAC3-amino-2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]propane-1,2-diol;4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4,5-dihydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;methane;8-methoxyquinoline-6-carbonyl chloride;8-methoxyquinoline-6-carboxylic acid
SMILESC.C.C.C.COc1cc(C(=O)Cl)cc2cccnc12.COc1cc(C(=O)O)cc2cccnc12.COc1ccc(C(O)(CN)CO)nc1-c1ccc(F)c(Cl)c1.COc1ccc(C(O)(CO)CCC(=O)c2cc(OC)c3ncccc3c2)nc1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C27H24ClFN2O5.C15H16ClFN2O3.C11H8ClNO2.C11H9NO3.4CH4/c1-35-22-7-8-24(31-26(22)17-5-6-20(29)19(28)13-17)27(34,15-32)10-9-21(33)18-12-16-4-3-11-30-25(16)23(14-18)36-2;1-22-12-4-5-13(15(21,7-18)8-20)19-14(12)9-2-3-11(17)10(16)6-9;1-15-9-6-8(11(12)14)5-7-3-2-4-13-10(7)9;1-15-9-6-8(11(13)14)5-7-3-2-4-12-10(7)9;;;;/h3-8,11-14,32,34H,9-10,15H2,1-2H3;2-6,20-21H,7-8,18H2,1H3;2-6H,1H3;2-6H,1H3,(H,13,14);4*1H4
InChIKeyAGPGGEWYHAGUIE-UHFFFAOYSA-N
MW1326.72 g/mol
LogP13.75
Rot. Bonds18

About 3-amino-2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]propane-1,2-diol;4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4,5-dihydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;methane;8-methoxyquinoline-6-carbonyl chloride;8-methoxyquinoline-6-carboxylic acid

3-amino-2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]propane-1,2-diol;4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4,5-dihydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;methane;8-methoxyquinoline-6-carbonyl chloride;8-methoxyquinoline-6-carboxylic acid (PubChem CID 157108708) has the molecular formula C68H73Cl3F2N6O13 and a molecular weight of 1326.72 g/mol. Its IUPAC name is 3-amino-2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]propane-1,2-diol;4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4,5-dihydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;methane;8-methoxyquinoline-6-carbonyl chloride;8-methoxyquinoline-6-carboxylic acid.

Molecular Properties

Compound Name3-amino-2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]propane-1,2-diol;4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4,5-dihydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;methane;8-methoxyquinoline-6-carbonyl chloride;8-methoxyquinoline-6-carboxylic acid
PubChem CID157108708
Molecular FormulaC68H73Cl3F2N6O13
Molecular Weight1326.72 g/mol
Exact Mass1324.43
IUPAC Name3-amino-2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]propane-1,2-diol;4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4,5-dihydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;methane;8-methoxyquinoline-6-carbonyl chloride;8-methoxyquinoline-6-carboxylic acid
SMILESC.C.C.C.COc1cc(C(=O)Cl)cc2cccnc12.COc1cc(C(=O)O)cc2cccnc12.COc1ccc(C(O)(CN)CO)nc1-c1ccc(F)c(Cl)c1.COc1ccc(C(O)(CO)CCC(=O)c2cc(OC)c3ncccc3c2)nc1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C27H24ClFN2O5.C15H16ClFN2O3.C11H8ClNO2.C11H9NO3.4CH4/c1-35-22-7-8-24(31-26(22)17-5-6-20(29)19(28)13-17)27(34,15-32)10-9-21(33)18-12-16-4-3-11-30-25(16)23(14-18)36-2;1-22-12-4-5-13(15(21,7-18)8-20)19-14(12)9-2-3-11(17)10(16)6-9;1-15-9-6-8(11(12)14)5-7-3-2-4-13-10(7)9;1-15-9-6-8(11(13)14)5-7-3-2-4-12-10(7)9;;;;/h3-8,11-14,32,34H,9-10,15H2,1-2H3;2-6,20-21H,7-8,18H2,1H3;2-6H,1H3;2-6H,1H3,(H,13,14);4*1H4
InChIKeyAGPGGEWYHAGUIE-UHFFFAOYSA-N
XLogP13.75
TPSA288.98 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001326.72
LogP ≤ 513.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze 3-amino-2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]propane-1,2-diol;4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4,5-dihydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;methane;8-methoxyquinoline-6-carbonyl chloride;8-methoxyquinoline-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]propane-1,2-diol;4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4,5-dihydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;methane;8-methoxyquinoline-6-carbonyl chloride;8-methoxyquinoline-6-carboxylic acid?
The IUPAC name of 3-amino-2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]propane-1,2-diol;4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4,5-dihydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;methane;8-methoxyquinoline-6-carbonyl chloride;8-methoxyquinoline-6-carboxylic acid (CID 157108708) is 3-amino-2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]propane-1,2-diol;4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4,5-dihydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;methane;8-methoxyquinoline-6-carbonyl chloride;8-methoxyquinoline-6-carboxylic acid.
What is the SMILES notation for 3-amino-2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]propane-1,2-diol;4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4,5-dihydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;methane;8-methoxyquinoline-6-carbonyl chloride;8-methoxyquinoline-6-carboxylic acid?
The canonical SMILES for 3-amino-2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]propane-1,2-diol;4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4,5-dihydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;methane;8-methoxyquinoline-6-carbonyl chloride;8-methoxyquinoline-6-carboxylic acid is C.C.C.C.COc1cc(C(=O)Cl)cc2cccnc12.COc1cc(C(=O)O)cc2cccnc12.COc1ccc(C(O)(CN)CO)nc1-c1ccc(F)c(Cl)c1.COc1ccc(C(O)(CO)CCC(=O)c2cc(OC)c3ncccc3c2)nc1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-amino-2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]propane-1,2-diol;4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4,5-dihydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;methane;8-methoxyquinoline-6-carbonyl chloride;8-methoxyquinoline-6-carboxylic acid?
The InChIKey is AGPGGEWYHAGUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN2O5.C15H16ClFN2O3.C11H8ClNO2.C11H9NO3.4CH4/c1-35-22-7-8-24(31-26(22)17-5-6-20(29)19(28)13-17)27(34,15-32)10-9-21(33)18-12-16-4-3-11-30-25(16)23(14-18)36-2;1-22-12-4-5-13(15(21,7-18)8-20)19-14(12)9-2-3-11(17)10(16)6-9;1-15-9-6-8(11(12)14)5-7-3-2-4-13-10(7)9;1-15-9-6-8(11(13)14)5-7-3-2-4-12-10(7)9;;;;/h3-8,11-14,32,34H,9-10,15H2,1-2H3;2-6,20-21H,7-8,18H2,1H3;2-6H,1H3;2-6H,1H3,(H,13,14);4*1H4.
What are the key properties of 3-amino-2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]propane-1,2-diol;4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4,5-dihydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;methane;8-methoxyquinoline-6-carbonyl chloride;8-methoxyquinoline-6-carboxylic acid?
3-amino-2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]propane-1,2-diol;4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4,5-dihydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;methane;8-methoxyquinoline-6-carbonyl chloride;8-methoxyquinoline-6-carboxylic acid has a molecular weight of 1326.72 g/mol, XLogP of 13.75, 18 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]propane-1,2-diol;4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4,5-dihydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;methane;8-methoxyquinoline-6-carbonyl chloride;8-methoxyquinoline-6-carboxylic acid is sourced from PubChem (CID 157108708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).