[(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-(4-hydroxypiperidin-1-yl)methanone

C25H39NO2 — CID 23911344

IUPAC[(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-(4-hydroxypiperidin-1-yl)methanone
SMILESCC(C)C1=CC2=CCC3[C@@](C)(CCC[C@]3(C)C(=O)N3CCC(O)CC3)C2CC1
InChIInChI=1S/C25H39NO2/c1-17(2)18-6-8-21-19(16-18)7-9-22-24(21,3)12-5-13-25(22,4)23(28)26-14-10-20(27)11-15-26/h7,16-17,20-22,27H,5-6,8-15H2,1-4H3/t21?,22?,24-,25-/m0/s1
InChIKeyTVMDRNSJDQAOGW-OPWKESLNSA-N
MW385.59 g/mol
LogP5.10
Rot. Bonds2

About [(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-(4-hydroxypiperidin-1-yl)methanone

[(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-(4-hydroxypiperidin-1-yl)methanone (PubChem CID 23911344) has the molecular formula C25H39NO2 and a molecular weight of 385.59 g/mol. Its IUPAC name is [(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-(4-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-(4-hydroxypiperidin-1-yl)methanone
PubChem CID23911344
Molecular FormulaC25H39NO2
Molecular Weight385.59 g/mol
Exact Mass385.30
IUPAC Name[(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-(4-hydroxypiperidin-1-yl)methanone
SMILESCC(C)C1=CC2=CCC3[C@@](C)(CCC[C@]3(C)C(=O)N3CCC(O)CC3)C2CC1
InChIInChI=1S/C25H39NO2/c1-17(2)18-6-8-21-19(16-18)7-9-22-24(21,3)12-5-13-25(22,4)23(28)26-14-10-20(27)11-15-26/h7,16-17,20-22,27H,5-6,8-15H2,1-4H3/t21?,22?,24-,25-/m0/s1
InChIKeyTVMDRNSJDQAOGW-OPWKESLNSA-N
XLogP5.10
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.59
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-(4-hydroxypiperidin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-(4-hydroxypiperidin-1-yl)methanone?
The IUPAC name of [(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-(4-hydroxypiperidin-1-yl)methanone (CID 23911344) is [(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-(4-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for [(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-(4-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for [(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-(4-hydroxypiperidin-1-yl)methanone is CC(C)C1=CC2=CCC3[C@@](C)(CCC[C@]3(C)C(=O)N3CCC(O)CC3)C2CC1.
What is the InChIKey of [(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-(4-hydroxypiperidin-1-yl)methanone?
The InChIKey is TVMDRNSJDQAOGW-OPWKESLNSA-N. The full InChI is InChI=1S/C25H39NO2/c1-17(2)18-6-8-21-19(16-18)7-9-22-24(21,3)12-5-13-25(22,4)23(28)26-14-10-20(27)11-15-26/h7,16-17,20-22,27H,5-6,8-15H2,1-4H3/t21?,22?,24-,25-/m0/s1.
What are the key properties of [(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-(4-hydroxypiperidin-1-yl)methanone?
[(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-(4-hydroxypiperidin-1-yl)methanone has a molecular weight of 385.59 g/mol, XLogP of 5.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-(4-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 23911344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).