[(8R,9S)-9-[4-(3-methoxyphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

C29H34N2O4S — CID 135213062

IUPAC[(8R,9S)-9-[4-(3-methoxyphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCOc1cccc(-c2ccc([C@@H]3C(CO)N4CCCCN(S(=O)(=O)c5ccccc5C)C[C@@H]34)cc2)c1
InChIInChI=1S/C29H34N2O4S/c1-21-8-3-4-11-28(21)36(33,34)30-16-5-6-17-31-26(19-30)29(27(31)20-32)23-14-12-22(13-15-23)24-9-7-10-25(18-24)35-2/h3-4,7-15,18,26-27,29,32H,5-6,16-17,19-20H2,1-2H3/t26-,27?,29-/m0/s1
InChIKeyVQJYMOPEMHYSBF-QGWOSTIUSA-N
MW506.67 g/mol
LogP4.28
Rot. Bonds6

About [(8R,9S)-9-[4-(3-methoxyphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

[(8R,9S)-9-[4-(3-methoxyphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (PubChem CID 135213062) has the molecular formula C29H34N2O4S and a molecular weight of 506.67 g/mol. Its IUPAC name is [(8R,9S)-9-[4-(3-methoxyphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

Molecular Properties

Compound Name[(8R,9S)-9-[4-(3-methoxyphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
PubChem CID135213062
Molecular FormulaC29H34N2O4S
Molecular Weight506.67 g/mol
Exact Mass506.22
IUPAC Name[(8R,9S)-9-[4-(3-methoxyphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCOc1cccc(-c2ccc([C@@H]3C(CO)N4CCCCN(S(=O)(=O)c5ccccc5C)C[C@@H]34)cc2)c1
InChIInChI=1S/C29H34N2O4S/c1-21-8-3-4-11-28(21)36(33,34)30-16-5-6-17-31-26(19-30)29(27(31)20-32)23-14-12-22(13-15-23)24-9-7-10-25(18-24)35-2/h3-4,7-15,18,26-27,29,32H,5-6,16-17,19-20H2,1-2H3/t26-,27?,29-/m0/s1
InChIKeyVQJYMOPEMHYSBF-QGWOSTIUSA-N
XLogP4.28
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.67
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(9S,10S)-9-[4-(3-fluorophenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 135209513
[(9S,10S)-9-[4-(3,4-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 135209504
[(8R,9S,10S)-9-[4-(3,5-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 122651324
[(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,10R)-6-(2-methylphenyl)sulfonyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54666823
[(8R,9S,10R)-6-(2-methylphenyl)sulfonyl-9-(4-pyrimidin-5-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54668813
[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(2-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-4-ylmethanone;(8R,9S,10S)-10-(methoxymethyl)-9-[4-(3-methoxyphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;(8R,9S,10S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-9-phenyl-1,6-diazabicyclo[6.2.0]decane;[(8R,9S,10S)-9-[4-(3-methoxyphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol;[(8R,9S,10S)-6-(2-methylphenyl)sulfonyl-9-phenyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 159170909
[(8R,9S,10S)-6-(2-fluorophenyl)sulfonyl-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54666532
[(8S,9S,10R)-6-(3-methoxyphenyl)sulfonyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667124
[(8R,10S)-9-[4-(3-methylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 135213113
[(8R,9R,10S)-6-(3-methylphenyl)sulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669382

Frequently Asked Questions

What is the IUPAC name of [(8R,9S)-9-[4-(3-methoxyphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The IUPAC name of [(8R,9S)-9-[4-(3-methoxyphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (CID 135213062) is [(8R,9S)-9-[4-(3-methoxyphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.
What is the SMILES notation for [(8R,9S)-9-[4-(3-methoxyphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The canonical SMILES for [(8R,9S)-9-[4-(3-methoxyphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is COc1cccc(-c2ccc([C@@H]3C(CO)N4CCCCN(S(=O)(=O)c5ccccc5C)C[C@@H]34)cc2)c1.
What is the InChIKey of [(8R,9S)-9-[4-(3-methoxyphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The InChIKey is VQJYMOPEMHYSBF-QGWOSTIUSA-N. The full InChI is InChI=1S/C29H34N2O4S/c1-21-8-3-4-11-28(21)36(33,34)30-16-5-6-17-31-26(19-30)29(27(31)20-32)23-14-12-22(13-15-23)24-9-7-10-25(18-24)35-2/h3-4,7-15,18,26-27,29,32H,5-6,16-17,19-20H2,1-2H3/t26-,27?,29-/m0/s1.
What are the key properties of [(8R,9S)-9-[4-(3-methoxyphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
[(8R,9S)-9-[4-(3-methoxyphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol has a molecular weight of 506.67 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S)-9-[4-(3-methoxyphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is sourced from PubChem (CID 135213062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).