1-[5-(2-ethyl-4-hydroxy-4-methylcyclohexyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-(4-methylsulfonylpiperazin-1-yl)ethanone

C26H46N2O4S — CID 123899007

IUPAC1-[5-(2-ethyl-4-hydroxy-4-methylcyclohexyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-(4-methylsulfonylpiperazin-1-yl)ethanone
SMILESCCC1CC(C)(O)CCC1C1CCC2(C)C(CCC2C(=O)CN2CCN(S(C)(=O)=O)CC2)C1
InChIInChI=1S/C26H46N2O4S/c1-5-19-17-25(2,30)10-9-22(19)20-8-11-26(3)21(16-20)6-7-23(26)24(29)18-27-12-14-28(15-13-27)33(4,31)32/h19-23,30H,5-18H2,1-4H3
InChIKeySDRSNYNMNPCYBO-UHFFFAOYSA-N
MW482.73 g/mol
LogP3.54
Rot. Bonds6

About 1-[5-(2-ethyl-4-hydroxy-4-methylcyclohexyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-(4-methylsulfonylpiperazin-1-yl)ethanone

1-[5-(2-ethyl-4-hydroxy-4-methylcyclohexyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-(4-methylsulfonylpiperazin-1-yl)ethanone (PubChem CID 123899007) has the molecular formula C26H46N2O4S and a molecular weight of 482.73 g/mol. Its IUPAC name is 1-[5-(2-ethyl-4-hydroxy-4-methylcyclohexyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-(4-methylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-[5-(2-ethyl-4-hydroxy-4-methylcyclohexyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-(4-methylsulfonylpiperazin-1-yl)ethanone
PubChem CID123899007
Molecular FormulaC26H46N2O4S
Molecular Weight482.73 g/mol
Exact Mass482.32
IUPAC Name1-[5-(2-ethyl-4-hydroxy-4-methylcyclohexyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-(4-methylsulfonylpiperazin-1-yl)ethanone
SMILESCCC1CC(C)(O)CCC1C1CCC2(C)C(CCC2C(=O)CN2CCN(S(C)(=O)=O)CC2)C1
InChIInChI=1S/C26H46N2O4S/c1-5-19-17-25(2,30)10-9-22(19)20-8-11-26(3)21(16-20)6-7-23(26)24(29)18-27-12-14-28(15-13-27)33(4,31)32/h19-23,30H,5-18H2,1-4H3
InChIKeySDRSNYNMNPCYBO-UHFFFAOYSA-N
XLogP3.54
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.73
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[5-(2-ethyl-4-hydroxy-4-methylcyclohexyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-(4-methylsulfonylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

1-(10-ethyl-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 142612776
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 144732852
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-ethyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]ethanone
CID 157453587
1-(3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-(4-propylpiperazin-1-yl)ethanone
CID 123985133
1-[(3R,5R,6R,8R,9S,10R,13S,14S,17S)-6-fluoro-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-piperidin-1-ylethanone
CID 130318903
1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(2-hydroxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 122471545
2-bromo-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-propylpiperazin-1-yl)ethanone;1-propylpiperazine
CID 161458578
1-(7-ethyl-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl)-2-piperazin-1-ylethanone
CID 144732787
2-(4-hydroxypiperidin-1-yl)-1-[(3R,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-3,5,13-trimethyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 163728551
1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,8,13-trimethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone
CID 147705849
2-bromo-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-piperidin-1-ylethanone;piperidine
CID 159203472
2-bromo-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-piperidin-1-ylethanone;methane;piperidine
CID 157223517

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-ethyl-4-hydroxy-4-methylcyclohexyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-(4-methylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 1-[5-(2-ethyl-4-hydroxy-4-methylcyclohexyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-(4-methylsulfonylpiperazin-1-yl)ethanone (CID 123899007) is 1-[5-(2-ethyl-4-hydroxy-4-methylcyclohexyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-(4-methylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-[5-(2-ethyl-4-hydroxy-4-methylcyclohexyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-(4-methylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-[5-(2-ethyl-4-hydroxy-4-methylcyclohexyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-(4-methylsulfonylpiperazin-1-yl)ethanone is CCC1CC(C)(O)CCC1C1CCC2(C)C(CCC2C(=O)CN2CCN(S(C)(=O)=O)CC2)C1.
What is the InChIKey of 1-[5-(2-ethyl-4-hydroxy-4-methylcyclohexyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-(4-methylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is SDRSNYNMNPCYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N2O4S/c1-5-19-17-25(2,30)10-9-22(19)20-8-11-26(3)21(16-20)6-7-23(26)24(29)18-27-12-14-28(15-13-27)33(4,31)32/h19-23,30H,5-18H2,1-4H3.
What are the key properties of 1-[5-(2-ethyl-4-hydroxy-4-methylcyclohexyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-(4-methylsulfonylpiperazin-1-yl)ethanone?
1-[5-(2-ethyl-4-hydroxy-4-methylcyclohexyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-(4-methylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 482.73 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-ethyl-4-hydroxy-4-methylcyclohexyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-(4-methylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 123899007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).