2-[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-3-pyridinyl]propan-2-ol

C27H28N2O3S — CID 69373655

IUPAC2-[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-3-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1cncc(-c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c1
InChIInChI=1S/C27H28N2O3S/c1-26(2,30)23-14-21(16-28-17-23)18-8-6-9-19(12-18)24-15-22(27(3,4)33(5,31)32)13-20-10-7-11-29-25(20)24/h6-17,30H,1-5H3
InChIKeyXLHDRVYBMOAYJW-UHFFFAOYSA-N
MW460.60 g/mol
LogP5.47
Rot. Bonds5

About 2-[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-3-pyridinyl]propan-2-ol

2-[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-3-pyridinyl]propan-2-ol (PubChem CID 69373655) has the molecular formula C27H28N2O3S and a molecular weight of 460.60 g/mol. Its IUPAC name is 2-[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-3-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-3-pyridinyl]propan-2-ol
PubChem CID69373655
Molecular FormulaC27H28N2O3S
Molecular Weight460.60 g/mol
Exact Mass460.18
IUPAC Name2-[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-3-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1cncc(-c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c1
InChIInChI=1S/C27H28N2O3S/c1-26(2,30)23-14-21(16-28-17-23)18-8-6-9-19(12-18)24-15-22(27(3,4)33(5,31)32)13-20-10-7-11-29-25(20)24/h6-17,30H,1-5H3
InChIKeyXLHDRVYBMOAYJW-UHFFFAOYSA-N
XLogP5.47
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-3-pyridinyl]propan-2-ol with MolForge

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Related Compounds

6-(2-methylsulfonylpropan-2-yl)-8-[3-[5-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]quinoline
CID 68958878
8-[3-(4-chloro-3-pyridinyl)phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline
CID 68956671
8-(5-bromo-3-pyridinyl)-6-(2-methylsulfonylpropan-2-yl)quinoline
CID 69373232
ethyl 2,2-difluoro-2-[[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-3-pyridinyl]sulfanyl]acetate
CID 69374948
2,2-dimethyl-3-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoic acid
CID 10323760
8-[3-(5-chlorothiophen-2-yl)phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline
CID 10478502
6-(2-methylsulfonylpropan-2-yl)-8-[3-(1-oxidoquinolin-1-ium-3-yl)phenyl]quinoline
CID 11754393
3-[2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propan-1-ol
CID 10027248
4-hydroxy-2-[4-(2-hydroxypropan-2-yl)phenyl]-4-methyl-1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]pentan-3-one
CID 10120787
8-[3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline
CID 22083698
methyl 2-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 10345856
2-[1-[[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-2-pyridinyl]sulfonylmethyl]cyclopropyl]acetic acid
CID 69373468

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-3-pyridinyl]propan-2-ol?
The IUPAC name of 2-[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-3-pyridinyl]propan-2-ol (CID 69373655) is 2-[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-3-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-3-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-3-pyridinyl]propan-2-ol is CC(C)(O)c1cncc(-c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c1.
What is the InChIKey of 2-[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-3-pyridinyl]propan-2-ol?
The InChIKey is XLHDRVYBMOAYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3S/c1-26(2,30)23-14-21(16-28-17-23)18-8-6-9-19(12-18)24-15-22(27(3,4)33(5,31)32)13-20-10-7-11-29-25(20)24/h6-17,30H,1-5H3.
What are the key properties of 2-[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-3-pyridinyl]propan-2-ol?
2-[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-3-pyridinyl]propan-2-ol has a molecular weight of 460.60 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-3-pyridinyl]propan-2-ol is sourced from PubChem (CID 69373655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).