1-[(6R,11R)-11-hydroxy-8-(2-methyl-3-phenylprop-2-enyl)-2,8-diazaspiro[5.5]undecan-2-yl]-2-methylsulfanylethanone

C22H32N2O2S — CID 171148224

IUPAC1-[(6R,11R)-11-hydroxy-8-(2-methyl-3-phenylprop-2-enyl)-2,8-diazaspiro[5.5]undecan-2-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCC[C@@]2(CN(CC(C)=Cc3ccccc3)CC[C@H]2O)C1
InChIInChI=1S/C22H32N2O2S/c1-18(13-19-7-4-3-5-8-19)14-23-12-9-20(25)22(16-23)10-6-11-24(17-22)21(26)15-27-2/h3-5,7-8,13,20,25H,6,9-12,14-17H2,1-2H3/t20-,22-/m1/s1
InChIKeyNJUDAJBZAWBVKI-IFMALSPDSA-N
MW388.58 g/mol
LogP3.13
Rot. Bonds5

About 1-[(6R,11R)-11-hydroxy-8-(2-methyl-3-phenylprop-2-enyl)-2,8-diazaspiro[5.5]undecan-2-yl]-2-methylsulfanylethanone

1-[(6R,11R)-11-hydroxy-8-(2-methyl-3-phenylprop-2-enyl)-2,8-diazaspiro[5.5]undecan-2-yl]-2-methylsulfanylethanone (PubChem CID 171148224) has the molecular formula C22H32N2O2S and a molecular weight of 388.58 g/mol. Its IUPAC name is 1-[(6R,11R)-11-hydroxy-8-(2-methyl-3-phenylprop-2-enyl)-2,8-diazaspiro[5.5]undecan-2-yl]-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-[(6R,11R)-11-hydroxy-8-(2-methyl-3-phenylprop-2-enyl)-2,8-diazaspiro[5.5]undecan-2-yl]-2-methylsulfanylethanone
PubChem CID171148224
Molecular FormulaC22H32N2O2S
Molecular Weight388.58 g/mol
Exact Mass388.22
IUPAC Name1-[(6R,11R)-11-hydroxy-8-(2-methyl-3-phenylprop-2-enyl)-2,8-diazaspiro[5.5]undecan-2-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCC[C@@]2(CN(CC(C)=Cc3ccccc3)CC[C@H]2O)C1
InChIInChI=1S/C22H32N2O2S/c1-18(13-19-7-4-3-5-8-19)14-23-12-9-20(25)22(16-23)10-6-11-24(17-22)21(26)15-27-2/h3-5,7-8,13,20,25H,6,9-12,14-17H2,1-2H3/t20-,22-/m1/s1
InChIKeyNJUDAJBZAWBVKI-IFMALSPDSA-N
XLogP3.13
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.58
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(6R,11R)-11-hydroxy-8-(2-methyl-3-phenylprop-2-enyl)-2,8-diazaspiro[5.5]undecan-2-yl]-2-methylsulfanylethanone with MolForge

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Related Compounds

(2-ethylphenyl)-[(6R,11R)-11-hydroxy-8-(2-methylbut-2-enyl)-2,8-diazaspiro[5.5]undecan-2-yl]methanone
CID 171148200
1-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]-2-phenylsulfanylethanone
CID 164691764
[(6R,11R)-11-hydroxy-8-(3-phenylprop-2-enyl)-2,8-diazaspiro[5.5]undecan-2-yl]-(3-methylimidazol-4-yl)methanone
CID 171148212
9-(cyclopropylmethyl)-2-[(E)-2-methyl-3-phenylprop-2-enyl]-2,9-diazaspiro[4.5]decane
CID 45174619
(3R)-1-[(Z)-2-methyl-3-phenylprop-2-enyl]pyrrolidin-3-ol
CID 86781785
1-(2-methyl-3-phenylprop-2-enyl)piperidin-3-ol
CID 127265628
(3S)-1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-3-ol
CID 30981090
ethyl 1-(2-methyl-3-phenylprop-2-enyl)piperidine-4-carboxylate
CID 757381
1-[(1S,5S)-3-[(E)-2-methyl-3-phenylprop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
CID 98178070
1-[(E)-2-methyl-3-phenylprop-2-enyl]-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 72894529
[(3S)-3-(2-methoxyethyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-3-yl]methanol
CID 97113551
1-[(6R,11S)-8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-11-hydroxy-2,8-diazaspiro[5.5]undecan-2-yl]-2-methylpropan-1-one
CID 165417601

Frequently Asked Questions

What is the IUPAC name of 1-[(6R,11R)-11-hydroxy-8-(2-methyl-3-phenylprop-2-enyl)-2,8-diazaspiro[5.5]undecan-2-yl]-2-methylsulfanylethanone?
The IUPAC name of 1-[(6R,11R)-11-hydroxy-8-(2-methyl-3-phenylprop-2-enyl)-2,8-diazaspiro[5.5]undecan-2-yl]-2-methylsulfanylethanone (CID 171148224) is 1-[(6R,11R)-11-hydroxy-8-(2-methyl-3-phenylprop-2-enyl)-2,8-diazaspiro[5.5]undecan-2-yl]-2-methylsulfanylethanone.
What is the SMILES notation for 1-[(6R,11R)-11-hydroxy-8-(2-methyl-3-phenylprop-2-enyl)-2,8-diazaspiro[5.5]undecan-2-yl]-2-methylsulfanylethanone?
The canonical SMILES for 1-[(6R,11R)-11-hydroxy-8-(2-methyl-3-phenylprop-2-enyl)-2,8-diazaspiro[5.5]undecan-2-yl]-2-methylsulfanylethanone is CSCC(=O)N1CCC[C@@]2(CN(CC(C)=Cc3ccccc3)CC[C@H]2O)C1.
What is the InChIKey of 1-[(6R,11R)-11-hydroxy-8-(2-methyl-3-phenylprop-2-enyl)-2,8-diazaspiro[5.5]undecan-2-yl]-2-methylsulfanylethanone?
The InChIKey is NJUDAJBZAWBVKI-IFMALSPDSA-N. The full InChI is InChI=1S/C22H32N2O2S/c1-18(13-19-7-4-3-5-8-19)14-23-12-9-20(25)22(16-23)10-6-11-24(17-22)21(26)15-27-2/h3-5,7-8,13,20,25H,6,9-12,14-17H2,1-2H3/t20-,22-/m1/s1.
What are the key properties of 1-[(6R,11R)-11-hydroxy-8-(2-methyl-3-phenylprop-2-enyl)-2,8-diazaspiro[5.5]undecan-2-yl]-2-methylsulfanylethanone?
1-[(6R,11R)-11-hydroxy-8-(2-methyl-3-phenylprop-2-enyl)-2,8-diazaspiro[5.5]undecan-2-yl]-2-methylsulfanylethanone has a molecular weight of 388.58 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R,11R)-11-hydroxy-8-(2-methyl-3-phenylprop-2-enyl)-2,8-diazaspiro[5.5]undecan-2-yl]-2-methylsulfanylethanone is sourced from PubChem (CID 171148224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).