[(8R,9S,10S)-6-benzylsulfonyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

C27H31N3O3S — CID 54667166

IUPAC[(8R,9S,10S)-6-benzylsulfonyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESO=S(=O)(Cc1ccccc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1
InChIInChI=1S/C27H31N3O3S/c31-19-26-27(23-12-10-22(11-13-23)24-9-6-14-28-17-24)25-18-29(15-4-5-16-30(25)26)34(32,33)20-21-7-2-1-3-8-21/h1-3,6-14,17,25-27,31H,4-5,15-16,18-20H2/t25-,26+,27-/m0/s1
InChIKeyXZCPBPMYSZSCPJ-VJGNERBWSA-N
MW477.63 g/mol
LogP3.50
Rot. Bonds6

About [(8R,9S,10S)-6-benzylsulfonyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

[(8R,9S,10S)-6-benzylsulfonyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (PubChem CID 54667166) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is [(8R,9S,10S)-6-benzylsulfonyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

Molecular Properties

Compound Name[(8R,9S,10S)-6-benzylsulfonyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
PubChem CID54667166
Molecular FormulaC27H31N3O3S
Molecular Weight477.63 g/mol
Exact Mass477.21
IUPAC Name[(8R,9S,10S)-6-benzylsulfonyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESO=S(=O)(Cc1ccccc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1
InChIInChI=1S/C27H31N3O3S/c31-19-26-27(23-12-10-22(11-13-23)24-9-6-14-28-17-24)25-18-29(15-4-5-16-30(25)26)34(32,33)20-21-7-2-1-3-8-21/h1-3,6-14,17,25-27,31H,4-5,15-16,18-20H2/t25-,26+,27-/m0/s1
InChIKeyXZCPBPMYSZSCPJ-VJGNERBWSA-N
XLogP3.50
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
[(8R,9R,10S)-6-ethylsulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667707
[(8S,9R,10R)-6-(2-methylphenyl)sulfonyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54666823
[(8S,9R,10S)-6-benzylsulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54666517
[(8S,9R,10R)-6-methyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667066
[(8S,9R,10S)-6-(3-methylphenyl)sulfonyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54668894
[(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,9S,10S)-6-(cyclopropylmethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667346
[(8R,9R,10R)-6-benzylsulfonyl-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54666877
2-(dimethylamino)-1-[(8S,9S,10R)-10-(hydroxymethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone
CID 54668585
[(8R,9S,10S)-6-(2-fluorophenyl)sulfonyl-9-(4-pyrimidin-5-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 134828800
[(8R,9S,10R)-6-(2-methylphenyl)sulfonyl-9-(4-pyrimidin-5-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54668813

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10S)-6-benzylsulfonyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The IUPAC name of [(8R,9S,10S)-6-benzylsulfonyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (CID 54667166) is [(8R,9S,10S)-6-benzylsulfonyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.
What is the SMILES notation for [(8R,9S,10S)-6-benzylsulfonyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The canonical SMILES for [(8R,9S,10S)-6-benzylsulfonyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is O=S(=O)(Cc1ccccc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1.
What is the InChIKey of [(8R,9S,10S)-6-benzylsulfonyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The InChIKey is XZCPBPMYSZSCPJ-VJGNERBWSA-N. The full InChI is InChI=1S/C27H31N3O3S/c31-19-26-27(23-12-10-22(11-13-23)24-9-6-14-28-17-24)25-18-29(15-4-5-16-30(25)26)34(32,33)20-21-7-2-1-3-8-21/h1-3,6-14,17,25-27,31H,4-5,15-16,18-20H2/t25-,26+,27-/m0/s1.
What are the key properties of [(8R,9S,10S)-6-benzylsulfonyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
[(8R,9S,10S)-6-benzylsulfonyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol has a molecular weight of 477.63 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10S)-6-benzylsulfonyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is sourced from PubChem (CID 54667166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).