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

C27H31N3O3S — CID 54666920

IUPAC[(8S,9S,10R)-6-(3-methylphenyl)sulfonyl-9-(4-pyridin-4-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCc1cccc(S(=O)(=O)N2CCCCN3[C@H](C2)[C@H](c2ccc(-c4ccncc4)cc2)[C@@H]3CO)c1
InChIInChI=1S/C27H31N3O3S/c1-20-5-4-6-24(17-20)34(32,33)29-15-2-3-16-30-25(18-29)27(26(30)19-31)23-9-7-21(8-10-23)22-11-13-28-14-12-22/h4-14,17,25-27,31H,2-3,15-16,18-19H2,1H3/t25-,26+,27+/m1/s1
InChIKeyZQUCATWKHBKHQP-PVHODMMVSA-N
MW477.63 g/mol
LogP3.67
Rot. Bonds5

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

[(8S,9S,10R)-6-(3-methylphenyl)sulfonyl-9-(4-pyridin-4-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (PubChem CID 54666920) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is [(8S,9S,10R)-6-(3-methylphenyl)sulfonyl-9-(4-pyridin-4-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

Molecular Properties

Compound Name[(8S,9S,10R)-6-(3-methylphenyl)sulfonyl-9-(4-pyridin-4-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
PubChem CID54666920
Molecular FormulaC27H31N3O3S
Molecular Weight477.63 g/mol
Exact Mass477.21
IUPAC Name[(8S,9S,10R)-6-(3-methylphenyl)sulfonyl-9-(4-pyridin-4-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCc1cccc(S(=O)(=O)N2CCCCN3[C@H](C2)[C@H](c2ccc(-c4ccncc4)cc2)[C@@H]3CO)c1
InChIInChI=1S/C27H31N3O3S/c1-20-5-4-6-24(17-20)34(32,33)29-15-2-3-16-30-25(18-29)27(26(30)19-31)23-9-7-21(8-10-23)22-11-13-28-14-12-22/h4-14,17,25-27,31H,2-3,15-16,18-19H2,1H3/t25-,26+,27+/m1/s1
InChIKeyZQUCATWKHBKHQP-PVHODMMVSA-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

[(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
[(8R,9S,10R)-9-[4-(4-methylphenyl)phenyl]-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669355
[(8R,9R,10S)-6-(3-methylphenyl)sulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669382
[(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
(2S)-4-[4-[(8S,9R,10R)-10-(hydroxymethyl)-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]but-3-yn-2-ol
CID 54667275
(2S)-4-[4-[(8S,9S,10R)-10-(hydroxymethyl)-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]but-3-yn-2-ol
CID 54667270
[(8R,9S,10S)-6-(2-fluorophenyl)sulfonyl-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54666532

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10R)-6-(3-methylphenyl)sulfonyl-9-(4-pyridin-4-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The IUPAC name of [(8S,9S,10R)-6-(3-methylphenyl)sulfonyl-9-(4-pyridin-4-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (CID 54666920) is [(8S,9S,10R)-6-(3-methylphenyl)sulfonyl-9-(4-pyridin-4-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.
What is the SMILES notation for [(8S,9S,10R)-6-(3-methylphenyl)sulfonyl-9-(4-pyridin-4-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The canonical SMILES for [(8S,9S,10R)-6-(3-methylphenyl)sulfonyl-9-(4-pyridin-4-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is Cc1cccc(S(=O)(=O)N2CCCCN3[C@H](C2)[C@H](c2ccc(-c4ccncc4)cc2)[C@@H]3CO)c1.
What is the InChIKey of [(8S,9S,10R)-6-(3-methylphenyl)sulfonyl-9-(4-pyridin-4-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The InChIKey is ZQUCATWKHBKHQP-PVHODMMVSA-N. The full InChI is InChI=1S/C27H31N3O3S/c1-20-5-4-6-24(17-20)34(32,33)29-15-2-3-16-30-25(18-29)27(26(30)19-31)23-9-7-21(8-10-23)22-11-13-28-14-12-22/h4-14,17,25-27,31H,2-3,15-16,18-19H2,1H3/t25-,26+,27+/m1/s1.
What are the key properties of [(8S,9S,10R)-6-(3-methylphenyl)sulfonyl-9-(4-pyridin-4-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
[(8S,9S,10R)-6-(3-methylphenyl)sulfonyl-9-(4-pyridin-4-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,9S,10R)-6-(3-methylphenyl)sulfonyl-9-(4-pyridin-4-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is sourced from PubChem (CID 54666920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).