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

C27H31N3O4S — CID 54667124

IUPAC[(8S,9S,10R)-6-(3-methoxyphenyl)sulfonyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCOc1cccc(S(=O)(=O)N2CCCCN3[C@H](C2)[C@H](c2ccc(-c4cccnc4)cc2)[C@@H]3CO)c1
InChIInChI=1S/C27H31N3O4S/c1-34-23-7-4-8-24(16-23)35(32,33)29-14-2-3-15-30-25(18-29)27(26(30)19-31)21-11-9-20(10-12-21)22-6-5-13-28-17-22/h4-13,16-17,25-27,31H,2-3,14-15,18-19H2,1H3/t25-,26+,27+/m1/s1
InChIKeyZNJPETLGTWUMNC-PVHODMMVSA-N
MW493.63 g/mol
LogP3.37
Rot. Bonds6

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

[(8S,9S,10R)-6-(3-methoxyphenyl)sulfonyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (PubChem CID 54667124) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is [(8S,9S,10R)-6-(3-methoxyphenyl)sulfonyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

Molecular Properties

Compound Name[(8S,9S,10R)-6-(3-methoxyphenyl)sulfonyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
PubChem CID54667124
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC Name[(8S,9S,10R)-6-(3-methoxyphenyl)sulfonyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCOc1cccc(S(=O)(=O)N2CCCCN3[C@H](C2)[C@H](c2ccc(-c4cccnc4)cc2)[C@@H]3CO)c1
InChIInChI=1S/C27H31N3O4S/c1-34-23-7-4-8-24(16-23)35(32,33)29-14-2-3-15-30-25(18-29)27(26(30)19-31)21-11-9-20(10-12-21)22-6-5-13-28-17-22/h4-13,16-17,25-27,31H,2-3,14-15,18-19H2,1H3/t25-,26+,27+/m1/s1
InChIKeyZNJPETLGTWUMNC-PVHODMMVSA-N
XLogP3.37
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(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-methylphenyl)sulfonyl-9-(4-pyridin-4-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54666920
[(8S,9R,10R)-6-(2-methylphenyl)sulfonyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54666823
[(8R,9R,10S)-6-(3-methylphenyl)sulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669382
[(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,10R)-9-[4-(4-methylphenyl)phenyl]-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669360
[(8S,9R,10S)-9-[4-(4-methylphenyl)phenyl]-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669359
[(8R,9S,10R)-9-[4-(4-methylphenyl)phenyl]-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669355
[(8S,9S,10S)-6-(3-methoxyphenyl)sulfonyl-9-[4-(3-methoxyprop-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54668750
[(8S,9R,10S)-9-[4-(2-cyclopropylethynyl)phenyl]-6-(3-methoxyphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667806

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10R)-6-(3-methoxyphenyl)sulfonyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The IUPAC name of [(8S,9S,10R)-6-(3-methoxyphenyl)sulfonyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (CID 54667124) is [(8S,9S,10R)-6-(3-methoxyphenyl)sulfonyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.
What is the SMILES notation for [(8S,9S,10R)-6-(3-methoxyphenyl)sulfonyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The canonical SMILES for [(8S,9S,10R)-6-(3-methoxyphenyl)sulfonyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is COc1cccc(S(=O)(=O)N2CCCCN3[C@H](C2)[C@H](c2ccc(-c4cccnc4)cc2)[C@@H]3CO)c1.
What is the InChIKey of [(8S,9S,10R)-6-(3-methoxyphenyl)sulfonyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The InChIKey is ZNJPETLGTWUMNC-PVHODMMVSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-34-23-7-4-8-24(16-23)35(32,33)29-14-2-3-15-30-25(18-29)27(26(30)19-31)21-11-9-20(10-12-21)22-6-5-13-28-17-22/h4-13,16-17,25-27,31H,2-3,14-15,18-19H2,1H3/t25-,26+,27+/m1/s1.
What are the key properties of [(8S,9S,10R)-6-(3-methoxyphenyl)sulfonyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
[(8S,9S,10R)-6-(3-methoxyphenyl)sulfonyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol has a molecular weight of 493.63 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10R)-6-(3-methoxyphenyl)sulfonyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is sourced from PubChem (CID 54667124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).