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

C27H31N3O3S — CID 54666823

IUPAC[(8S,9R,10R)-6-(2-methylphenyl)sulfonyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCc1ccccc1S(=O)(=O)N1CCCCN2[C@H](C1)[C@@H](c1ccc(-c3cccnc3)cc1)[C@@H]2CO
InChIInChI=1S/C27H31N3O3S/c1-20-7-2-3-9-26(20)34(32,33)29-15-4-5-16-30-24(18-29)27(25(30)19-31)22-12-10-21(11-13-22)23-8-6-14-28-17-23/h2-3,6-14,17,24-25,27,31H,4-5,15-16,18-19H2,1H3/t24-,25+,27-/m1/s1
InChIKeyGKJWAAJOXZEIGR-CMTIAEDTSA-N
MW477.63 g/mol
LogP3.67
Rot. Bonds5

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

[(8S,9R,10R)-6-(2-methylphenyl)sulfonyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (PubChem CID 54666823) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is [(8S,9R,10R)-6-(2-methylphenyl)sulfonyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

Molecular Properties

Compound Name[(8S,9R,10R)-6-(2-methylphenyl)sulfonyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
PubChem CID54666823
Molecular FormulaC27H31N3O3S
Molecular Weight477.63 g/mol
Exact Mass477.21
IUPAC Name[(8S,9R,10R)-6-(2-methylphenyl)sulfonyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCc1ccccc1S(=O)(=O)N1CCCCN2[C@H](C1)[C@@H](c1ccc(-c3cccnc3)cc1)[C@@H]2CO
InChIInChI=1S/C27H31N3O3S/c1-20-7-2-3-9-26(20)34(32,33)29-15-4-5-16-30-24(18-29)27(25(30)19-31)22-12-10-21(11-13-22)23-8-6-14-28-17-23/h2-3,6-14,17,24-25,27,31H,4-5,15-16,18-19H2,1H3/t24-,25+,27-/m1/s1
InChIKeyGKJWAAJOXZEIGR-CMTIAEDTSA-N
XLogP3.67
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(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-(2-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 122651326
[(8R,9S)-9-[4-(2-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 167269822
[(9S,10S)-9-[4-(3,4-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 135209504
[(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,10S)-6-(3-methylphenyl)sulfonyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54668894
[(8R,9S)-9-[4-(3-methoxyphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 135213062
[(9S,10S)-9-[4-(3-fluorophenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 135209513
[(8R,9S,10S)-6-benzylsulfonyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667166
[(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-(2-fluorophenyl)sulfonyl-9-(4-pyrimidin-5-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 134828800
[(8R,9R,10R)-6-(2-fluorophenyl)sulfonyl-9-(4-pyrimidin-5-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667495

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10R)-6-(2-methylphenyl)sulfonyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The IUPAC name of [(8S,9R,10R)-6-(2-methylphenyl)sulfonyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (CID 54666823) is [(8S,9R,10R)-6-(2-methylphenyl)sulfonyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.
What is the SMILES notation for [(8S,9R,10R)-6-(2-methylphenyl)sulfonyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The canonical SMILES for [(8S,9R,10R)-6-(2-methylphenyl)sulfonyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is Cc1ccccc1S(=O)(=O)N1CCCCN2[C@H](C1)[C@@H](c1ccc(-c3cccnc3)cc1)[C@@H]2CO.
What is the InChIKey of [(8S,9R,10R)-6-(2-methylphenyl)sulfonyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The InChIKey is GKJWAAJOXZEIGR-CMTIAEDTSA-N. The full InChI is InChI=1S/C27H31N3O3S/c1-20-7-2-3-9-26(20)34(32,33)29-15-4-5-16-30-24(18-29)27(25(30)19-31)22-12-10-21(11-13-22)23-8-6-14-28-17-23/h2-3,6-14,17,24-25,27,31H,4-5,15-16,18-19H2,1H3/t24-,25+,27-/m1/s1.
What are the key properties of [(8S,9R,10R)-6-(2-methylphenyl)sulfonyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
[(8S,9R,10R)-6-(2-methylphenyl)sulfonyl-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 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9R,10R)-6-(2-methylphenyl)sulfonyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is sourced from PubChem (CID 54666823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).