3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-[4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]propan-1-one

C28H30N2O3S — CID 66668998

IUPAC3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-[4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]propan-1-one
SMILESCc1cc(C(=O)CC(c2ccc(C3=CCN(S(C)(=O)=O)CC3)cc2)c2ccccc2C)ccn1
InChIInChI=1S/C28H30N2O3S/c1-20-6-4-5-7-26(20)27(19-28(31)25-12-15-29-21(2)18-25)24-10-8-22(9-11-24)23-13-16-30(17-14-23)34(3,32)33/h4-13,15,18,27H,14,16-17,19H2,1-3H3
InChIKeyQMELFZUZOZJNRA-UHFFFAOYSA-N
MW474.63 g/mol
LogP5.15
Rot. Bonds7

About 3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-[4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]propan-1-one

3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-[4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]propan-1-one (PubChem CID 66668998) has the molecular formula C28H30N2O3S and a molecular weight of 474.63 g/mol. Its IUPAC name is 3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-[4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]propan-1-one.

Molecular Properties

Compound Name3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-[4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]propan-1-one
PubChem CID66668998
Molecular FormulaC28H30N2O3S
Molecular Weight474.63 g/mol
Exact Mass474.20
IUPAC Name3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-[4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]propan-1-one
SMILESCc1cc(C(=O)CC(c2ccc(C3=CCN(S(C)(=O)=O)CC3)cc2)c2ccccc2C)ccn1
InChIInChI=1S/C28H30N2O3S/c1-20-6-4-5-7-26(20)27(19-28(31)25-12-15-29-21(2)18-25)24-10-8-22(9-11-24)23-13-16-30(17-14-23)34(3,32)33/h4-13,15,18,27H,14,16-17,19H2,1-3H3
InChIKeyQMELFZUZOZJNRA-UHFFFAOYSA-N
XLogP5.15
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.63
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-[4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]propan-1-one?
The IUPAC name of 3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-[4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]propan-1-one (CID 66668998) is 3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-[4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]propan-1-one.
What is the SMILES notation for 3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-[4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]propan-1-one?
The canonical SMILES for 3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-[4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]propan-1-one is Cc1cc(C(=O)CC(c2ccc(C3=CCN(S(C)(=O)=O)CC3)cc2)c2ccccc2C)ccn1.
What is the InChIKey of 3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-[4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]propan-1-one?
The InChIKey is QMELFZUZOZJNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3S/c1-20-6-4-5-7-26(20)27(19-28(31)25-12-15-29-21(2)18-25)24-10-8-22(9-11-24)23-13-16-30(17-14-23)34(3,32)33/h4-13,15,18,27H,14,16-17,19H2,1-3H3.
What are the key properties of 3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-[4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]propan-1-one?
3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-[4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]propan-1-one has a molecular weight of 474.63 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-[4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]propan-1-one is sourced from PubChem (CID 66668998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).