(2S,5R)-2-[4-(4-ethylsulfonylphenyl)-6-methyl-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one

C22H27N3O3S — CID 118293865

IUPAC(2S,5R)-2-[4-(4-ethylsulfonylphenyl)-6-methyl-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one
SMILESCCS(=O)(=O)c1ccc(-c2cc(C)nc([C@@H]3CC[C@]4(CCN(C)C4=O)N3)c2)cc1
InChIInChI=1S/C22H27N3O3S/c1-4-29(27,28)18-7-5-16(6-8-18)17-13-15(2)23-20(14-17)19-9-10-22(24-19)11-12-25(3)21(22)26/h5-8,13-14,19,24H,4,9-12H2,1-3H3/t19-,22+/m0/s1
InChIKeyZZCGEKPBNTWVCZ-SIKLNZKXSA-N
MW413.54 g/mol
LogP2.88
Rot. Bonds4

About (2S,5R)-2-[4-(4-ethylsulfonylphenyl)-6-methyl-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one

(2S,5R)-2-[4-(4-ethylsulfonylphenyl)-6-methyl-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one (PubChem CID 118293865) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is (2S,5R)-2-[4-(4-ethylsulfonylphenyl)-6-methyl-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one.

Molecular Properties

Compound Name(2S,5R)-2-[4-(4-ethylsulfonylphenyl)-6-methyl-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one
PubChem CID118293865
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name(2S,5R)-2-[4-(4-ethylsulfonylphenyl)-6-methyl-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one
SMILESCCS(=O)(=O)c1ccc(-c2cc(C)nc([C@@H]3CC[C@]4(CCN(C)C4=O)N3)c2)cc1
InChIInChI=1S/C22H27N3O3S/c1-4-29(27,28)18-7-5-16(6-8-18)17-13-15(2)23-20(14-17)19-9-10-22(24-19)11-12-25(3)21(22)26/h5-8,13-14,19,24H,4,9-12H2,1-3H3/t19-,22+/m0/s1
InChIKeyZZCGEKPBNTWVCZ-SIKLNZKXSA-N
XLogP2.88
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,5S)-2-[4-(4-fluorophenyl)-6-methyl-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride
CID 118293817
(2R,5S)-2-[4-[2-(fluoromethoxy)phenyl]-6-methyl-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one
CID 121426750
2-[2-methyl-6-[(2S,5S)-7-methyl-6-oxo-1,7-diazaspiro[4.4]nonan-2-yl]-4-pyridinyl]-4-(trifluoromethyl)benzamide
CID 118293997
(2R,5S)-2-[4-[2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]-6-methyl-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one
CID 118293869
7-methyl-2-[4-(4-methylthiophen-3-yl)-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one
CID 78137015
(2S,5R)-2-[4-(5-ethoxy-2-fluorophenyl)-6-methylpyrimidin-2-yl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one
CID 72548571
(2R,5R)-7-methyl-2-[4-(1-methylindol-4-yl)-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride
CID 71621212
bis(2-hydroxypropane-1,2,3-tricarboxylic acid);(2R,5S)-7-methyl-2-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,7-diazaspiro[4.4]nonan-6-one
CID 160869233
(2S,5S)-7-methyl-2-[3-(4-methylthiophen-3-yl)phenyl]-1,7-diazaspiro[4.4]nonan-6-one
CID 90016770
(2R,5S)-2-[3-(3-fluorophenyl)phenyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one
CID 154061804
(2R,5S)-2-[4-(5-cyclopropyloxy-2-fluorophenyl)-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one
CID 118293899
(2S,5R)-7-methyl-2-[5-[(2-methylpropan-2-yl)oxy]-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one
CID 118294093

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-[4-(4-ethylsulfonylphenyl)-6-methyl-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one?
The IUPAC name of (2S,5R)-2-[4-(4-ethylsulfonylphenyl)-6-methyl-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one (CID 118293865) is (2S,5R)-2-[4-(4-ethylsulfonylphenyl)-6-methyl-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one.
What is the SMILES notation for (2S,5R)-2-[4-(4-ethylsulfonylphenyl)-6-methyl-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one?
The canonical SMILES for (2S,5R)-2-[4-(4-ethylsulfonylphenyl)-6-methyl-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one is CCS(=O)(=O)c1ccc(-c2cc(C)nc([C@@H]3CC[C@]4(CCN(C)C4=O)N3)c2)cc1.
What is the InChIKey of (2S,5R)-2-[4-(4-ethylsulfonylphenyl)-6-methyl-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one?
The InChIKey is ZZCGEKPBNTWVCZ-SIKLNZKXSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-4-29(27,28)18-7-5-16(6-8-18)17-13-15(2)23-20(14-17)19-9-10-22(24-19)11-12-25(3)21(22)26/h5-8,13-14,19,24H,4,9-12H2,1-3H3/t19-,22+/m0/s1.
What are the key properties of (2S,5R)-2-[4-(4-ethylsulfonylphenyl)-6-methyl-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one?
(2S,5R)-2-[4-(4-ethylsulfonylphenyl)-6-methyl-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one has a molecular weight of 413.54 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-[4-(4-ethylsulfonylphenyl)-6-methyl-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one is sourced from PubChem (CID 118293865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).