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

C26H32N4O3S — CID 54668667

IUPAC[(8S,9R,10S)-6-(1-methylimidazol-4-yl)sulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCc1ccccc1-c1ccc([C@H]2[C@@H](CO)N3CCCCN(S(=O)(=O)c4cn(C)cn4)C[C@H]23)cc1
InChIInChI=1S/C26H32N4O3S/c1-19-7-3-4-8-22(19)20-9-11-21(12-10-20)26-23-15-29(13-5-6-14-30(23)24(26)17-31)34(32,33)25-16-28(2)18-27-25/h3-4,7-12,16,18,23-24,26,31H,5-6,13-15,17H2,1-2H3/t23-,24-,26-/m1/s1
InChIKeyMFVMDSUYWSTWQR-DGWZTRNLSA-N
MW480.63 g/mol
LogP3.01
Rot. Bonds5

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

[(8S,9R,10S)-6-(1-methylimidazol-4-yl)sulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (PubChem CID 54668667) has the molecular formula C26H32N4O3S and a molecular weight of 480.63 g/mol. Its IUPAC name is [(8S,9R,10S)-6-(1-methylimidazol-4-yl)sulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

Molecular Properties

Compound Name[(8S,9R,10S)-6-(1-methylimidazol-4-yl)sulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
PubChem CID54668667
Molecular FormulaC26H32N4O3S
Molecular Weight480.63 g/mol
Exact Mass480.22
IUPAC Name[(8S,9R,10S)-6-(1-methylimidazol-4-yl)sulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCc1ccccc1-c1ccc([C@H]2[C@@H](CO)N3CCCCN(S(=O)(=O)c4cn(C)cn4)C[C@H]23)cc1
InChIInChI=1S/C26H32N4O3S/c1-19-7-3-4-8-22(19)20-9-11-21(12-10-20)26-23-15-29(13-5-6-14-30(23)24(26)17-31)34(32,33)25-16-28(2)18-27-25/h3-4,7-12,16,18,23-24,26,31H,5-6,13-15,17H2,1-2H3/t23-,24-,26-/m1/s1
InChIKeyMFVMDSUYWSTWQR-DGWZTRNLSA-N
XLogP3.01
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(8S,10S)-10-(methoxymethyl)-6-(1-methylimidazol-4-yl)sulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane
CID 135212800
[(8S,9S,10R)-9-[4-(2-fluorophenyl)phenyl]-6-(1-methylimidazol-4-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667861
[(8R,9S,10R)-9-[4-(3-fluorophenyl)phenyl]-6-(1-methylimidazol-4-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667261
[(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,10S)-6-(4-fluorophenyl)sulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667471
[(8S,9R,10S)-6-benzylsulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54666517
[(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)-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,10R)-6-(2-methylphenyl)sulfonyl-9-(4-pyrimidin-5-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54668813
[(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
[(8S,9R,10R)-9-[4-(4-methylphenyl)phenyl]-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669360
[(8S,9S,10R)-9-[4-(4-methylphenyl)phenyl]-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669361

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10S)-6-(1-methylimidazol-4-yl)sulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The IUPAC name of [(8S,9R,10S)-6-(1-methylimidazol-4-yl)sulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (CID 54668667) is [(8S,9R,10S)-6-(1-methylimidazol-4-yl)sulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.
What is the SMILES notation for [(8S,9R,10S)-6-(1-methylimidazol-4-yl)sulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The canonical SMILES for [(8S,9R,10S)-6-(1-methylimidazol-4-yl)sulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is Cc1ccccc1-c1ccc([C@H]2[C@@H](CO)N3CCCCN(S(=O)(=O)c4cn(C)cn4)C[C@H]23)cc1.
What is the InChIKey of [(8S,9R,10S)-6-(1-methylimidazol-4-yl)sulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The InChIKey is MFVMDSUYWSTWQR-DGWZTRNLSA-N. The full InChI is InChI=1S/C26H32N4O3S/c1-19-7-3-4-8-22(19)20-9-11-21(12-10-20)26-23-15-29(13-5-6-14-30(23)24(26)17-31)34(32,33)25-16-28(2)18-27-25/h3-4,7-12,16,18,23-24,26,31H,5-6,13-15,17H2,1-2H3/t23-,24-,26-/m1/s1.
What are the key properties of [(8S,9R,10S)-6-(1-methylimidazol-4-yl)sulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
[(8S,9R,10S)-6-(1-methylimidazol-4-yl)sulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol has a molecular weight of 480.63 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9R,10S)-6-(1-methylimidazol-4-yl)sulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is sourced from PubChem (CID 54668667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).