[(9S,10S)-6-cyclohexylsulfonyl-9-[4-(2,3-dimethylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

C29H40N2O3S — CID 135209569

IUPAC[(9S,10S)-6-cyclohexylsulfonyl-9-[4-(2,3-dimethylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCc1cccc(-c2ccc([C@H]3C4CN(S(=O)(=O)C5CCCCC5)CCCCN4[C@@H]3CO)cc2)c1C
InChIInChI=1S/C29H40N2O3S/c1-21-9-8-12-26(22(21)2)23-13-15-24(16-14-23)29-27-19-30(17-6-7-18-31(27)28(29)20-32)35(33,34)25-10-4-3-5-11-25/h8-9,12-16,25,27-29,32H,3-7,10-11,17-20H2,1-2H3/t27?,28-,29+/m1/s1
InChIKeyIKGSYXJAJLEDTD-WUFLDLQOSA-N
MW496.72 g/mol
LogP4.86
Rot. Bonds5

About [(9S,10S)-6-cyclohexylsulfonyl-9-[4-(2,3-dimethylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

[(9S,10S)-6-cyclohexylsulfonyl-9-[4-(2,3-dimethylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (PubChem CID 135209569) has the molecular formula C29H40N2O3S and a molecular weight of 496.72 g/mol. Its IUPAC name is [(9S,10S)-6-cyclohexylsulfonyl-9-[4-(2,3-dimethylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

Molecular Properties

Compound Name[(9S,10S)-6-cyclohexylsulfonyl-9-[4-(2,3-dimethylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
PubChem CID135209569
Molecular FormulaC29H40N2O3S
Molecular Weight496.72 g/mol
Exact Mass496.28
IUPAC Name[(9S,10S)-6-cyclohexylsulfonyl-9-[4-(2,3-dimethylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCc1cccc(-c2ccc([C@H]3C4CN(S(=O)(=O)C5CCCCC5)CCCCN4[C@@H]3CO)cc2)c1C
InChIInChI=1S/C29H40N2O3S/c1-21-9-8-12-26(22(21)2)23-13-15-24(16-14-23)29-27-19-30(17-6-7-18-31(27)28(29)20-32)35(33,34)25-10-4-3-5-11-25/h8-9,12-16,25,27-29,32H,3-7,10-11,17-20H2,1-2H3/t27?,28-,29+/m1/s1
InChIKeyIKGSYXJAJLEDTD-WUFLDLQOSA-N
XLogP4.86
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.72
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(8R,10S)-6-cyclohexylsulfonyl-9-[4-(2,3-dimethylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 135212685
[9-[4-(2,3-dimethylphenyl)phenyl]-6-(2-propylpyrazolidin-3-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 167269676
[(8R,9S)-6-(2,3-dimethylimidazolidin-4-yl)sulfonyl-9-[4-(2,3-dimethylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 156508698
[(8R,9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-(2-methylpyrazol-3-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 137333714
[(8R,9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-(1-methylimidazol-2-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 137333701
[(8R,9S,10S)-6-(4-amino-2-methoxyphenyl)sulfonyl-9-[4-(2,3-dimethylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 157113228
[(8R,9S,10S)-9-[4-(2-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 122651326
[(8R,9S)-9-[4-(2-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 167269822
[(8S,9R,10S)-6-benzylsulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54666517
[(9R,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanamine
CID 135209568
[(8R,9S,10S)-6-(4-fluorophenyl)sulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667471
[(9S,10S)-9-[4-(3,4-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 135209504

Frequently Asked Questions

What is the IUPAC name of [(9S,10S)-6-cyclohexylsulfonyl-9-[4-(2,3-dimethylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The IUPAC name of [(9S,10S)-6-cyclohexylsulfonyl-9-[4-(2,3-dimethylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (CID 135209569) is [(9S,10S)-6-cyclohexylsulfonyl-9-[4-(2,3-dimethylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.
What is the SMILES notation for [(9S,10S)-6-cyclohexylsulfonyl-9-[4-(2,3-dimethylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The canonical SMILES for [(9S,10S)-6-cyclohexylsulfonyl-9-[4-(2,3-dimethylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is Cc1cccc(-c2ccc([C@H]3C4CN(S(=O)(=O)C5CCCCC5)CCCCN4[C@@H]3CO)cc2)c1C.
What is the InChIKey of [(9S,10S)-6-cyclohexylsulfonyl-9-[4-(2,3-dimethylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The InChIKey is IKGSYXJAJLEDTD-WUFLDLQOSA-N. The full InChI is InChI=1S/C29H40N2O3S/c1-21-9-8-12-26(22(21)2)23-13-15-24(16-14-23)29-27-19-30(17-6-7-18-31(27)28(29)20-32)35(33,34)25-10-4-3-5-11-25/h8-9,12-16,25,27-29,32H,3-7,10-11,17-20H2,1-2H3/t27?,28-,29+/m1/s1.
What are the key properties of [(9S,10S)-6-cyclohexylsulfonyl-9-[4-(2,3-dimethylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
[(9S,10S)-6-cyclohexylsulfonyl-9-[4-(2,3-dimethylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol has a molecular weight of 496.72 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(9S,10S)-6-cyclohexylsulfonyl-9-[4-(2,3-dimethylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is sourced from PubChem (CID 135209569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).