6-(2-imidazol-1-yl-1-pyridin-3-ylethoxy)-5-(propan-2-ylsulfonylmethyl)-3,4-dihydro-2H-naphthalen-1-one

C24H27N3O4S — CID 10115053

IUPAC6-(2-imidazol-1-yl-1-pyridin-3-ylethoxy)-5-(propan-2-ylsulfonylmethyl)-3,4-dihydro-2H-naphthalen-1-one
SMILESCC(C)S(=O)(=O)Cc1c(OC(Cn2ccnc2)c2cccnc2)ccc2c1CCCC2=O
InChIInChI=1S/C24H27N3O4S/c1-17(2)32(29,30)15-21-19-6-3-7-22(28)20(19)8-9-23(21)31-24(14-27-12-11-26-16-27)18-5-4-10-25-13-18/h4-5,8-13,16-17,24H,3,6-7,14-15H2,1-2H3
InChIKeySFEKAIOLDDHCCL-UHFFFAOYSA-N
MW453.56 g/mol
LogP3.94
Rot. Bonds8

About 6-(2-imidazol-1-yl-1-pyridin-3-ylethoxy)-5-(propan-2-ylsulfonylmethyl)-3,4-dihydro-2H-naphthalen-1-one

6-(2-imidazol-1-yl-1-pyridin-3-ylethoxy)-5-(propan-2-ylsulfonylmethyl)-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 10115053) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is 6-(2-imidazol-1-yl-1-pyridin-3-ylethoxy)-5-(propan-2-ylsulfonylmethyl)-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name6-(2-imidazol-1-yl-1-pyridin-3-ylethoxy)-5-(propan-2-ylsulfonylmethyl)-3,4-dihydro-2H-naphthalen-1-one
PubChem CID10115053
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Name6-(2-imidazol-1-yl-1-pyridin-3-ylethoxy)-5-(propan-2-ylsulfonylmethyl)-3,4-dihydro-2H-naphthalen-1-one
SMILESCC(C)S(=O)(=O)Cc1c(OC(Cn2ccnc2)c2cccnc2)ccc2c1CCCC2=O
InChIInChI=1S/C24H27N3O4S/c1-17(2)32(29,30)15-21-19-6-3-7-22(28)20(19)8-9-23(21)31-24(14-27-12-11-26-16-27)18-5-4-10-25-13-18/h4-5,8-13,16-17,24H,3,6-7,14-15H2,1-2H3
InChIKeySFEKAIOLDDHCCL-UHFFFAOYSA-N
XLogP3.94
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-(benzenesulfonylmethyl)-6-(2-imidazol-1-yl-1-phenylethoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 10206435
6-(2-imidazol-1-yl-1-phenylethoxy)-5-(2-pyridin-3-ylethyl)-3,4-dihydro-2H-naphthalen-1-one
CID 10296825
5-(benzenesulfinylmethyl)-6-(2-imidazol-1-yl-1-phenylethoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 10205453
N-cyclopentyl-2-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]benzamide
CID 10232342
N-[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methanesulfonamide
CID 10180764
N-[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]benzenesulfonamide
CID 10277924
N-[2-(2-imidazol-1-yl-1-pyridin-3-ylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]pyrazine-2-carboxamide
CID 10182639
3-[[4-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]benzoyl]amino]propanoic acid
CID 22324664
2-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]-N-prop-2-enylbenzamide
CID 22324659
6-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-5-(2-isoquinolin-4-ylethyl)-3,4-dihydro-2H-naphthalen-1-one
CID 20828856
4-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]-N-prop-2-enylbenzamide
CID 22324949
2-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylamino]benzonitrile
CID 22324935

Frequently Asked Questions

What is the IUPAC name of 6-(2-imidazol-1-yl-1-pyridin-3-ylethoxy)-5-(propan-2-ylsulfonylmethyl)-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 6-(2-imidazol-1-yl-1-pyridin-3-ylethoxy)-5-(propan-2-ylsulfonylmethyl)-3,4-dihydro-2H-naphthalen-1-one (CID 10115053) is 6-(2-imidazol-1-yl-1-pyridin-3-ylethoxy)-5-(propan-2-ylsulfonylmethyl)-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 6-(2-imidazol-1-yl-1-pyridin-3-ylethoxy)-5-(propan-2-ylsulfonylmethyl)-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 6-(2-imidazol-1-yl-1-pyridin-3-ylethoxy)-5-(propan-2-ylsulfonylmethyl)-3,4-dihydro-2H-naphthalen-1-one is CC(C)S(=O)(=O)Cc1c(OC(Cn2ccnc2)c2cccnc2)ccc2c1CCCC2=O.
What is the InChIKey of 6-(2-imidazol-1-yl-1-pyridin-3-ylethoxy)-5-(propan-2-ylsulfonylmethyl)-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is SFEKAIOLDDHCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-17(2)32(29,30)15-21-19-6-3-7-22(28)20(19)8-9-23(21)31-24(14-27-12-11-26-16-27)18-5-4-10-25-13-18/h4-5,8-13,16-17,24H,3,6-7,14-15H2,1-2H3.
What are the key properties of 6-(2-imidazol-1-yl-1-pyridin-3-ylethoxy)-5-(propan-2-ylsulfonylmethyl)-3,4-dihydro-2H-naphthalen-1-one?
6-(2-imidazol-1-yl-1-pyridin-3-ylethoxy)-5-(propan-2-ylsulfonylmethyl)-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 453.56 g/mol, XLogP of 3.94, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-imidazol-1-yl-1-pyridin-3-ylethoxy)-5-(propan-2-ylsulfonylmethyl)-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 10115053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).