[(8S,9S,10R)-9-[4-(cyclopenten-1-yl)phenyl]-6-methylsulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

C21H30N2O3S — CID 54668267

IUPAC[(8S,9S,10R)-9-[4-(cyclopenten-1-yl)phenyl]-6-methylsulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCS(=O)(=O)N1CCCCN2[C@H](C1)[C@H](c1ccc(C3=CCCC3)cc1)[C@@H]2CO
InChIInChI=1S/C21H30N2O3S/c1-27(25,26)22-12-4-5-13-23-19(14-22)21(20(23)15-24)18-10-8-17(9-11-18)16-6-2-3-7-16/h6,8-11,19-21,24H,2-5,7,12-15H2,1H3/t19-,20+,21+/m1/s1
InChIKeyOWYGSFSXNSOHTM-HKBOAZHASA-N
MW390.55 g/mol
LogP2.44
Rot. Bonds4

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

[(8S,9S,10R)-9-[4-(cyclopenten-1-yl)phenyl]-6-methylsulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (PubChem CID 54668267) has the molecular formula C21H30N2O3S and a molecular weight of 390.55 g/mol. Its IUPAC name is [(8S,9S,10R)-9-[4-(cyclopenten-1-yl)phenyl]-6-methylsulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

Molecular Properties

Compound Name[(8S,9S,10R)-9-[4-(cyclopenten-1-yl)phenyl]-6-methylsulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
PubChem CID54668267
Molecular FormulaC21H30N2O3S
Molecular Weight390.55 g/mol
Exact Mass390.20
IUPAC Name[(8S,9S,10R)-9-[4-(cyclopenten-1-yl)phenyl]-6-methylsulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCS(=O)(=O)N1CCCCN2[C@H](C1)[C@H](c1ccc(C3=CCCC3)cc1)[C@@H]2CO
InChIInChI=1S/C21H30N2O3S/c1-27(25,26)22-12-4-5-13-23-19(14-22)21(20(23)15-24)18-10-8-17(9-11-18)16-6-2-3-7-16/h6,8-11,19-21,24H,2-5,7,12-15H2,1H3/t19-,20+,21+/m1/s1
InChIKeyOWYGSFSXNSOHTM-HKBOAZHASA-N
XLogP2.44
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(8S,9R,10S)-9-[4-(cyclopenten-1-yl)phenyl]-6-thiophen-2-ylsulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54666942
[(8S,9R,10S)-6-methylsulfonyl-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667515
[(8R,9R,10S)-6-ethylsulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667707
[(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,10R)-9-[4-(cyclopenten-1-yl)phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54669579
[(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)-9-[4-(cyclopenten-1-yl)phenyl]-6-(pyridin-3-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667877

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10R)-9-[4-(cyclopenten-1-yl)phenyl]-6-methylsulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The IUPAC name of [(8S,9S,10R)-9-[4-(cyclopenten-1-yl)phenyl]-6-methylsulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (CID 54668267) is [(8S,9S,10R)-9-[4-(cyclopenten-1-yl)phenyl]-6-methylsulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.
What is the SMILES notation for [(8S,9S,10R)-9-[4-(cyclopenten-1-yl)phenyl]-6-methylsulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The canonical SMILES for [(8S,9S,10R)-9-[4-(cyclopenten-1-yl)phenyl]-6-methylsulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is CS(=O)(=O)N1CCCCN2[C@H](C1)[C@H](c1ccc(C3=CCCC3)cc1)[C@@H]2CO.
What is the InChIKey of [(8S,9S,10R)-9-[4-(cyclopenten-1-yl)phenyl]-6-methylsulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The InChIKey is OWYGSFSXNSOHTM-HKBOAZHASA-N. The full InChI is InChI=1S/C21H30N2O3S/c1-27(25,26)22-12-4-5-13-23-19(14-22)21(20(23)15-24)18-10-8-17(9-11-18)16-6-2-3-7-16/h6,8-11,19-21,24H,2-5,7,12-15H2,1H3/t19-,20+,21+/m1/s1.
What are the key properties of [(8S,9S,10R)-9-[4-(cyclopenten-1-yl)phenyl]-6-methylsulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
[(8S,9S,10R)-9-[4-(cyclopenten-1-yl)phenyl]-6-methylsulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol has a molecular weight of 390.55 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10R)-9-[4-(cyclopenten-1-yl)phenyl]-6-methylsulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is sourced from PubChem (CID 54668267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).