[(8R,9R,10S)-6-ethylsulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

C23H30N2O3S — CID 54667707

IUPAC[(8R,9R,10S)-6-ethylsulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCCS(=O)(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1
InChIInChI=1S/C23H30N2O3S/c1-2-29(27,28)24-14-6-7-15-25-21(16-24)23(22(25)17-26)20-12-10-19(11-13-20)18-8-4-3-5-9-18/h3-5,8-13,21-23,26H,2,6-7,14-17H2,1H3/t21-,22+,23+/m0/s1
InChIKeyPCYHNEHKQZPWLJ-YTFSRNRJSA-N
MW414.57 g/mol
LogP2.93
Rot. Bonds5

About [(8R,9R,10S)-6-ethylsulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

[(8R,9R,10S)-6-ethylsulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (PubChem CID 54667707) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is [(8R,9R,10S)-6-ethylsulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

Molecular Properties

Compound Name[(8R,9R,10S)-6-ethylsulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
PubChem CID54667707
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Name[(8R,9R,10S)-6-ethylsulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCCS(=O)(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1
InChIInChI=1S/C23H30N2O3S/c1-2-29(27,28)24-14-6-7-15-25-21(16-24)23(22(25)17-26)20-12-10-19(11-13-20)18-8-4-3-5-9-18/h3-5,8-13,21-23,26H,2,6-7,14-17H2,1H3/t21-,22+,23+/m0/s1
InChIKeyPCYHNEHKQZPWLJ-YTFSRNRJSA-N
XLogP2.93
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(8R,9S,10S)-6-benzylsulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669245
[(8S,9R,10S)-6-benzylsulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54666517
[(8R,9R,10S)-6-(3-methylphenyl)sulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669382
[(8R,9S,10S)-6-benzylsulfonyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667166
[(8R,9R,10S)-6-ethylsulfonyl-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54668737
1-[(8R,9S,10R)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone
CID 54666386
[(8R,9R,10R)-6-benzylsulfonyl-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54666877
[(8S,9S,10R)-9-[4-(4-methylphenyl)phenyl]-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669361
[(8R,9S,10S)-9-[4-(4-methylphenyl)phenyl]-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669358
[(8S,9S,10S)-9-[4-(4-methylphenyl)phenyl]-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669357
[(8S,9R,10S)-9-[4-(4-methylphenyl)phenyl]-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669359
[(8S,9R,10R)-9-[4-(4-methylphenyl)phenyl]-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669360

Frequently Asked Questions

What is the IUPAC name of [(8R,9R,10S)-6-ethylsulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The IUPAC name of [(8R,9R,10S)-6-ethylsulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (CID 54667707) is [(8R,9R,10S)-6-ethylsulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.
What is the SMILES notation for [(8R,9R,10S)-6-ethylsulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The canonical SMILES for [(8R,9R,10S)-6-ethylsulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is CCS(=O)(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1.
What is the InChIKey of [(8R,9R,10S)-6-ethylsulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The InChIKey is PCYHNEHKQZPWLJ-YTFSRNRJSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-2-29(27,28)24-14-6-7-15-25-21(16-24)23(22(25)17-26)20-12-10-19(11-13-20)18-8-4-3-5-9-18/h3-5,8-13,21-23,26H,2,6-7,14-17H2,1H3/t21-,22+,23+/m0/s1.
What are the key properties of [(8R,9R,10S)-6-ethylsulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
[(8R,9R,10S)-6-ethylsulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol has a molecular weight of 414.57 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9R,10S)-6-ethylsulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is sourced from PubChem (CID 54667707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).