8-(2-methylsulfonylpropan-2-yl)-6-[3-(6-phenylmethoxy-3-pyridinyl)phenyl]quinoline

C31H28N2O3S — CID 69374134

IUPAC8-(2-methylsulfonylpropan-2-yl)-6-[3-(6-phenylmethoxy-3-pyridinyl)phenyl]quinoline
SMILESCC(C)(c1cc(-c2cccc(-c3ccc(OCc4ccccc4)nc3)c2)cc2cccnc12)S(C)(=O)=O
InChIInChI=1S/C31H28N2O3S/c1-31(2,37(3,34)35)28-19-27(18-25-13-8-16-32-30(25)28)24-12-7-11-23(17-24)26-14-15-29(33-20-26)36-21-22-9-5-4-6-10-22/h4-20H,21H2,1-3H3
InChIKeyYPSDVXUNUOJAOS-UHFFFAOYSA-N
MW508.64 g/mol
LogP6.82
Rot. Bonds7

About 8-(2-methylsulfonylpropan-2-yl)-6-[3-(6-phenylmethoxy-3-pyridinyl)phenyl]quinoline

8-(2-methylsulfonylpropan-2-yl)-6-[3-(6-phenylmethoxy-3-pyridinyl)phenyl]quinoline (PubChem CID 69374134) has the molecular formula C31H28N2O3S and a molecular weight of 508.64 g/mol. Its IUPAC name is 8-(2-methylsulfonylpropan-2-yl)-6-[3-(6-phenylmethoxy-3-pyridinyl)phenyl]quinoline.

Molecular Properties

Compound Name8-(2-methylsulfonylpropan-2-yl)-6-[3-(6-phenylmethoxy-3-pyridinyl)phenyl]quinoline
PubChem CID69374134
Molecular FormulaC31H28N2O3S
Molecular Weight508.64 g/mol
Exact Mass508.18
IUPAC Name8-(2-methylsulfonylpropan-2-yl)-6-[3-(6-phenylmethoxy-3-pyridinyl)phenyl]quinoline
SMILESCC(C)(c1cc(-c2cccc(-c3ccc(OCc4ccccc4)nc3)c2)cc2cccnc12)S(C)(=O)=O
InChIInChI=1S/C31H28N2O3S/c1-31(2,37(3,34)35)28-19-27(18-25-13-8-16-32-30(25)28)24-12-7-11-23(17-24)26-14-15-29(33-20-26)36-21-22-9-5-4-6-10-22/h4-20H,21H2,1-3H3
InChIKeyYPSDVXUNUOJAOS-UHFFFAOYSA-N
XLogP6.82
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.64
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(2-methylsulfonylpropan-2-yl)-6-[3-(6-phenylmethoxy-3-pyridinyl)phenyl]quinoline?
The IUPAC name of 8-(2-methylsulfonylpropan-2-yl)-6-[3-(6-phenylmethoxy-3-pyridinyl)phenyl]quinoline (CID 69374134) is 8-(2-methylsulfonylpropan-2-yl)-6-[3-(6-phenylmethoxy-3-pyridinyl)phenyl]quinoline.
What is the SMILES notation for 8-(2-methylsulfonylpropan-2-yl)-6-[3-(6-phenylmethoxy-3-pyridinyl)phenyl]quinoline?
The canonical SMILES for 8-(2-methylsulfonylpropan-2-yl)-6-[3-(6-phenylmethoxy-3-pyridinyl)phenyl]quinoline is CC(C)(c1cc(-c2cccc(-c3ccc(OCc4ccccc4)nc3)c2)cc2cccnc12)S(C)(=O)=O.
What is the InChIKey of 8-(2-methylsulfonylpropan-2-yl)-6-[3-(6-phenylmethoxy-3-pyridinyl)phenyl]quinoline?
The InChIKey is YPSDVXUNUOJAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O3S/c1-31(2,37(3,34)35)28-19-27(18-25-13-8-16-32-30(25)28)24-12-7-11-23(17-24)26-14-15-29(33-20-26)36-21-22-9-5-4-6-10-22/h4-20H,21H2,1-3H3.
What are the key properties of 8-(2-methylsulfonylpropan-2-yl)-6-[3-(6-phenylmethoxy-3-pyridinyl)phenyl]quinoline?
8-(2-methylsulfonylpropan-2-yl)-6-[3-(6-phenylmethoxy-3-pyridinyl)phenyl]quinoline has a molecular weight of 508.64 g/mol, XLogP of 6.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methylsulfonylpropan-2-yl)-6-[3-(6-phenylmethoxy-3-pyridinyl)phenyl]quinoline is sourced from PubChem (CID 69374134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).