[(8R,9S,10S)-9-[4-(2-methylphenyl)phenyl]-6-methylsulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

C23H30N2O3S — CID 54667689

IUPAC[(8R,9S,10S)-9-[4-(2-methylphenyl)phenyl]-6-methylsulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCc1ccccc1-c1ccc([C@@H]2[C@@H](CO)N3CCCCN(S(C)(=O)=O)C[C@@H]23)cc1
InChIInChI=1S/C23H30N2O3S/c1-17-7-3-4-8-20(17)18-9-11-19(12-10-18)23-21-15-24(29(2,27)28)13-5-6-14-25(21)22(23)16-26/h3-4,7-12,21-23,26H,5-6,13-16H2,1-2H3/t21-,22+,23-/m0/s1
InChIKeyDQONZGXXCUBKLF-ZRBLBEILSA-N
MW414.57 g/mol
LogP2.85
Rot. Bonds4

About [(8R,9S,10S)-9-[4-(2-methylphenyl)phenyl]-6-methylsulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

[(8R,9S,10S)-9-[4-(2-methylphenyl)phenyl]-6-methylsulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (PubChem CID 54667689) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is [(8R,9S,10S)-9-[4-(2-methylphenyl)phenyl]-6-methylsulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

Molecular Properties

Compound Name[(8R,9S,10S)-9-[4-(2-methylphenyl)phenyl]-6-methylsulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
PubChem CID54667689
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Name[(8R,9S,10S)-9-[4-(2-methylphenyl)phenyl]-6-methylsulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCc1ccccc1-c1ccc([C@@H]2[C@@H](CO)N3CCCCN(S(C)(=O)=O)C[C@@H]23)cc1
InChIInChI=1S/C23H30N2O3S/c1-17-7-3-4-8-20(17)18-9-11-19(12-10-18)23-21-15-24(29(2,27)28)13-5-6-14-25(21)22(23)16-26/h3-4,7-12,21-23,26H,5-6,13-16H2,1-2H3/t21-,22+,23-/m0/s1
InChIKeyDQONZGXXCUBKLF-ZRBLBEILSA-N
XLogP2.85
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(8R,9S,10R)-6-(2-fluorophenyl)sulfonyl-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54666529
((8R,9S,10S)-9-(3'-fluoro-[1,1'-biphenyl]-4-yl)-6-(o-tolylsulfonyl)-1,6-diazabicyclo[6.2.0]decan-10-yl)methanol
CID 54667568
((8R,9S,10S)-9-(3'-methyl-[1,1'-biphenyl]-4-yl)-6-(o-tolylsulfonyl)-1,6-diazabicyclo[6.2.0]decan-10-yl)methanol
CID 54668961
(6R,7S,8S)-8-(hydroxymethyl)-7-[4-(2-methylphenyl)phenyl]-4-methylsulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one
CID 60189534
[(8R,9S,10R)-9-[4-(3-fluorophenyl)phenyl]-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54666735
[(8R,9S,10R)-9-[4-(cyclohexen-1-yl)phenyl]-6-(4-fluorophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667177
[(8R,9S,10R)-6-benzylsulfonyl-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667987
[(8S,9R,10S)-9-(4-phenylphenyl)-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54668098
[(8R,9S,10R)-9-[4-(4-fluorophenyl)phenyl]-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54668781
[(8R,9S,10R)-9-[4-(4-methylphenyl)phenyl]-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669355
((8R,9S,10S)-9-(2',3'-dimethyl-[1,1'-biphenyl]-4-yl)-6-((2-(trifluoromethyl)phenyl)sulfonyl)-1,6-diazabicyclo[6.2.0]decan-10-yl)methanol
CID 135212778
((8R,9S,10S)-6-(ethylsulfonyl)-9-(2'-methyl-[1,1'-biphenyl]-4-yl)-1,6-diazabicyclo[6.2.0]decan-10-yl)methanol
CID 54668276

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10S)-9-[4-(2-methylphenyl)phenyl]-6-methylsulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The IUPAC name of [(8R,9S,10S)-9-[4-(2-methylphenyl)phenyl]-6-methylsulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (CID 54667689) is [(8R,9S,10S)-9-[4-(2-methylphenyl)phenyl]-6-methylsulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.
What is the SMILES notation for [(8R,9S,10S)-9-[4-(2-methylphenyl)phenyl]-6-methylsulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The canonical SMILES for [(8R,9S,10S)-9-[4-(2-methylphenyl)phenyl]-6-methylsulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is Cc1ccccc1-c1ccc([C@@H]2[C@@H](CO)N3CCCCN(S(C)(=O)=O)C[C@@H]23)cc1.
What is the InChIKey of [(8R,9S,10S)-9-[4-(2-methylphenyl)phenyl]-6-methylsulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The InChIKey is DQONZGXXCUBKLF-ZRBLBEILSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-17-7-3-4-8-20(17)18-9-11-19(12-10-18)23-21-15-24(29(2,27)28)13-5-6-14-25(21)22(23)16-26/h3-4,7-12,21-23,26H,5-6,13-16H2,1-2H3/t21-,22+,23-/m0/s1.
What are the key properties of [(8R,9S,10S)-9-[4-(2-methylphenyl)phenyl]-6-methylsulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
[(8R,9S,10S)-9-[4-(2-methylphenyl)phenyl]-6-methylsulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol has a molecular weight of 414.57 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10S)-9-[4-(2-methylphenyl)phenyl]-6-methylsulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is sourced from PubChem (CID 54667689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).