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

C29H34N2O3S — CID 54668961

IUPAC[(8R,9S,10S)-9-[4-(3-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(S(=O)(=O)c5ccccc5C)C[C@@H]34)cc2)c1
InChIInChI=1S/C29H34N2O3S/c1-21-8-7-10-25(18-21)23-12-14-24(15-13-23)29-26-19-30(16-5-6-17-31(26)27(29)20-32)35(33,34)28-11-4-3-9-22(28)2/h3-4,7-15,18,26-27,29,32H,5-6,16-17,19-20H2,1-2H3/t26-,27+,29-/m0/s1
InChIKeyYRONVPSRGAJUBK-GKRYNVPLSA-N
MW490.67 g/mol
LogP4.58
Rot. Bonds5

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

[(8R,9S,10S)-9-[4-(3-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (PubChem CID 54668961) has the molecular formula C29H34N2O3S and a molecular weight of 490.67 g/mol. Its IUPAC name is [(8R,9S,10S)-9-[4-(3-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

Molecular Properties

Compound Name[(8R,9S,10S)-9-[4-(3-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
PubChem CID54668961
Molecular FormulaC29H34N2O3S
Molecular Weight490.67 g/mol
Exact Mass490.23
IUPAC Name[(8R,9S,10S)-9-[4-(3-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(S(=O)(=O)c5ccccc5C)C[C@@H]34)cc2)c1
InChIInChI=1S/C29H34N2O3S/c1-21-8-7-10-25(18-21)23-12-14-24(15-13-23)29-26-19-30(16-5-6-17-31(26)27(29)20-32)35(33,34)28-11-4-3-9-22(28)2/h3-4,7-15,18,26-27,29,32H,5-6,16-17,19-20H2,1-2H3/t26-,27+,29-/m0/s1
InChIKeyYRONVPSRGAJUBK-GKRYNVPLSA-N
XLogP4.58
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.67
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10S)-9-[4-(3-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The IUPAC name of [(8R,9S,10S)-9-[4-(3-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (CID 54668961) is [(8R,9S,10S)-9-[4-(3-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.
What is the SMILES notation for [(8R,9S,10S)-9-[4-(3-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The canonical SMILES for [(8R,9S,10S)-9-[4-(3-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is Cc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(S(=O)(=O)c5ccccc5C)C[C@@H]34)cc2)c1.
What is the InChIKey of [(8R,9S,10S)-9-[4-(3-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The InChIKey is YRONVPSRGAJUBK-GKRYNVPLSA-N. The full InChI is InChI=1S/C29H34N2O3S/c1-21-8-7-10-25(18-21)23-12-14-24(15-13-23)29-26-19-30(16-5-6-17-31(26)27(29)20-32)35(33,34)28-11-4-3-9-22(28)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,10S)-9-[4-(3-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
[(8R,9S,10S)-9-[4-(3-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol has a molecular weight of 490.67 g/mol, XLogP of 4.58, 5 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-(3-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is sourced from PubChem (CID 54668961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).