1-[(1S,3aS,4R,5R,7aS)-5-(4-hydroxy-4-methylcyclohexyl)-7a-methyl-4-propyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-anilinoethanone

C28H43NO2 — CID 134175706

IUPAC1-[(1S,3aS,4R,5R,7aS)-5-(4-hydroxy-4-methylcyclohexyl)-7a-methyl-4-propyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-anilinoethanone
SMILESCCC[C@@H]1[C@@H](C2CCC(C)(O)CC2)CC[C@]2(C)[C@@H](C(=O)CNc3ccccc3)CC[C@@H]12
InChIInChI=1S/C28H43NO2/c1-4-8-23-22(20-13-16-27(2,31)17-14-20)15-18-28(3)24(23)11-12-25(28)26(30)19-29-21-9-6-5-7-10-21/h5-7,9-10,20,22-25,29,31H,4,8,11-19H2,1-3H3/t20?,22-,23-,24+,25-,27?,28+/m1/s1
InChIKeySQJXJPTUIYNEJR-MFNIOSNBSA-N
MW425.66 g/mol
LogP6.47
Rot. Bonds7

About 1-[(1S,3aS,4R,5R,7aS)-5-(4-hydroxy-4-methylcyclohexyl)-7a-methyl-4-propyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-anilinoethanone

1-[(1S,3aS,4R,5R,7aS)-5-(4-hydroxy-4-methylcyclohexyl)-7a-methyl-4-propyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-anilinoethanone (PubChem CID 134175706) has the molecular formula C28H43NO2 and a molecular weight of 425.66 g/mol. Its IUPAC name is 1-[(1S,3aS,4R,5R,7aS)-5-(4-hydroxy-4-methylcyclohexyl)-7a-methyl-4-propyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-anilinoethanone.

Molecular Properties

Compound Name1-[(1S,3aS,4R,5R,7aS)-5-(4-hydroxy-4-methylcyclohexyl)-7a-methyl-4-propyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-anilinoethanone
PubChem CID134175706
Molecular FormulaC28H43NO2
Molecular Weight425.66 g/mol
Exact Mass425.33
IUPAC Name1-[(1S,3aS,4R,5R,7aS)-5-(4-hydroxy-4-methylcyclohexyl)-7a-methyl-4-propyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-anilinoethanone
SMILESCCC[C@@H]1[C@@H](C2CCC(C)(O)CC2)CC[C@]2(C)[C@@H](C(=O)CNc3ccccc3)CC[C@@H]12
InChIInChI=1S/C28H43NO2/c1-4-8-23-22(20-13-16-27(2,31)17-14-20)15-18-28(3)24(23)11-12-25(28)26(30)19-29-21-9-6-5-7-10-21/h5-7,9-10,20,22-25,29,31H,4,8,11-19H2,1-3H3/t20?,22-,23-,24+,25-,27?,28+/m1/s1
InChIKeySQJXJPTUIYNEJR-MFNIOSNBSA-N
XLogP6.47
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.66
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(1S,3aS,4R,5R,7aS)-5-(4-hydroxy-4-methylcyclohexyl)-7a-methyl-4-propyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-anilinoethanone with MolForge

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Related Compounds

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CID 158949851
2-(4-fluoroanilino)-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 146973489
1-[(3R,5R,8R,9S,10S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-phenylethanone
CID 166762989
3,13-dimethyl-N-phenyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 134175647
(1S,4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-N-phenyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysene-1-carboxamide
CID 151746851
1-(anilinomethyl)-4-propylcyclohexan-1-ol
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2-anilino-1-cyclobutylethanone
CID 116555468
1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(1,2-thiazol-4-ylamino)ethanone
CID 153333734
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-(1-methylpyrrol-2-yl)ethanone
CID 118965639
1-[(3R,5R,8S,9S,10R,13S,14S,17S)-3-hydroxy-3,5,10,13-tetramethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(N-methylanilino)ethanone
CID 142612816
2-(6-amino-3-chloro-2-fluoroanilino)-1-[(3S,8R,10S,13S,17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 145065191
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-indazol-2-ylethanone
CID 123955110

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3aS,4R,5R,7aS)-5-(4-hydroxy-4-methylcyclohexyl)-7a-methyl-4-propyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-anilinoethanone?
The IUPAC name of 1-[(1S,3aS,4R,5R,7aS)-5-(4-hydroxy-4-methylcyclohexyl)-7a-methyl-4-propyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-anilinoethanone (CID 134175706) is 1-[(1S,3aS,4R,5R,7aS)-5-(4-hydroxy-4-methylcyclohexyl)-7a-methyl-4-propyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-anilinoethanone.
What is the SMILES notation for 1-[(1S,3aS,4R,5R,7aS)-5-(4-hydroxy-4-methylcyclohexyl)-7a-methyl-4-propyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-anilinoethanone?
The canonical SMILES for 1-[(1S,3aS,4R,5R,7aS)-5-(4-hydroxy-4-methylcyclohexyl)-7a-methyl-4-propyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-anilinoethanone is CCC[C@@H]1[C@@H](C2CCC(C)(O)CC2)CC[C@]2(C)[C@@H](C(=O)CNc3ccccc3)CC[C@@H]12.
What is the InChIKey of 1-[(1S,3aS,4R,5R,7aS)-5-(4-hydroxy-4-methylcyclohexyl)-7a-methyl-4-propyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-anilinoethanone?
The InChIKey is SQJXJPTUIYNEJR-MFNIOSNBSA-N. The full InChI is InChI=1S/C28H43NO2/c1-4-8-23-22(20-13-16-27(2,31)17-14-20)15-18-28(3)24(23)11-12-25(28)26(30)19-29-21-9-6-5-7-10-21/h5-7,9-10,20,22-25,29,31H,4,8,11-19H2,1-3H3/t20?,22-,23-,24+,25-,27?,28+/m1/s1.
What are the key properties of 1-[(1S,3aS,4R,5R,7aS)-5-(4-hydroxy-4-methylcyclohexyl)-7a-methyl-4-propyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-anilinoethanone?
1-[(1S,3aS,4R,5R,7aS)-5-(4-hydroxy-4-methylcyclohexyl)-7a-methyl-4-propyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-anilinoethanone has a molecular weight of 425.66 g/mol, XLogP of 6.47, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3aS,4R,5R,7aS)-5-(4-hydroxy-4-methylcyclohexyl)-7a-methyl-4-propyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-anilinoethanone is sourced from PubChem (CID 134175706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).