[(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

C27H34N4O3S — CID 137333714

IUPAC[(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
SMILESCc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(S(=O)(=O)c5ccnn5C)C[C@@H]34)cc2)c1C
InChIInChI=1S/C27H34N4O3S/c1-19-7-6-8-23(20(19)2)21-9-11-22(12-10-21)27-24-17-30(15-4-5-16-31(24)25(27)18-32)35(33,34)26-13-14-28-29(26)3/h6-14,24-25,27,32H,4-5,15-18H2,1-3H3/t24-,25+,27-/m0/s1
InChIKeyYXBJITOCENTORB-WEWMWRJBSA-N
MW494.66 g/mol
LogP3.32
Rot. Bonds5

About [(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

[(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 (PubChem CID 137333714) has the molecular formula C27H34N4O3S and a molecular weight of 494.66 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID137333714
Molecular FormulaC27H34N4O3S
Molecular Weight494.66 g/mol
Exact Mass494.24
IUPAC Name[(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
SMILESCc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(S(=O)(=O)c5ccnn5C)C[C@@H]34)cc2)c1C
InChIInChI=1S/C27H34N4O3S/c1-19-7-6-8-23(20(19)2)21-9-11-22(12-10-21)27-24-17-30(15-4-5-16-31(24)25(27)18-32)35(33,34)26-13-14-28-29(26)3/h6-14,24-25,27,32H,4-5,15-18H2,1-3H3/t24-,25+,27-/m0/s1
InChIKeyYXBJITOCENTORB-WEWMWRJBSA-N
XLogP3.32
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.66
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(S(=O)(=O)c5ccnn5C)C[C@@H]34)cc2)c1C.
What is the InChIKey of [(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?
The InChIKey is YXBJITOCENTORB-WEWMWRJBSA-N. The full InChI is InChI=1S/C27H34N4O3S/c1-19-7-6-8-23(20(19)2)21-9-11-22(12-10-21)27-24-17-30(15-4-5-16-31(24)25(27)18-32)35(33,34)26-13-14-28-29(26)3/h6-14,24-25,27,32H,4-5,15-18H2,1-3H3/t24-,25+,27-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 494.66 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 137333714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).