[(8R,9R,10S)-6-ethylsulfonyl-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

C22H32N2O3S — CID 54668737

IUPAC[(8R,9R,10S)-6-ethylsulfonyl-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCCCC#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(S(=O)(=O)CC)C[C@@H]23)cc1
InChIInChI=1S/C22H32N2O3S/c1-3-5-6-9-18-10-12-19(13-11-18)22-20-16-23(28(26,27)4-2)14-7-8-15-24(20)21(22)17-25/h10-13,20-22,25H,3-5,7-8,14-17H2,1-2H3/t20-,21+,22+/m0/s1
InChIKeyGVOYMLQVSFTQRJ-BHDDXSALSA-N
MW404.58 g/mol
LogP2.41
Rot. Bonds5

About [(8R,9R,10S)-6-ethylsulfonyl-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

[(8R,9R,10S)-6-ethylsulfonyl-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (PubChem CID 54668737) has the molecular formula C22H32N2O3S and a molecular weight of 404.58 g/mol. Its IUPAC name is [(8R,9R,10S)-6-ethylsulfonyl-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

Molecular Properties

Compound Name[(8R,9R,10S)-6-ethylsulfonyl-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
PubChem CID54668737
Molecular FormulaC22H32N2O3S
Molecular Weight404.58 g/mol
Exact Mass404.21
IUPAC Name[(8R,9R,10S)-6-ethylsulfonyl-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCCCC#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(S(=O)(=O)CC)C[C@@H]23)cc1
InChIInChI=1S/C22H32N2O3S/c1-3-5-6-9-18-10-12-19(13-11-18)22-20-16-23(28(26,27)4-2)14-7-8-15-24(20)21(22)17-25/h10-13,20-22,25H,3-5,7-8,14-17H2,1-2H3/t20-,21+,22+/m0/s1
InChIKeyGVOYMLQVSFTQRJ-BHDDXSALSA-N
XLogP2.41
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(8S,9R,10S)-6-methylsulfonyl-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667515
[(8R,9R,10R)-6-benzylsulfonyl-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54666877
[(8R,9R,10S)-6-ethylsulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667707
[(8S,9S,10S)-6-(cyclopropylmethyl)-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669292
(8R,9S,10S)-N-cyclopentyl-10-(hydroxymethyl)-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54667796
[(8S,9R,10R)-6-(benzenesulfonyl)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 134828808
[(8S,9R,10R)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54668533
(2R)-4-[4-[(8R,9S,10S)-6-(benzenesulfonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]but-3-yn-2-ol
CID 54668318
(2R)-4-[4-[(8S,9S,10R)-6-(benzenesulfonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]but-3-yn-2-ol
CID 54668307
[(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
1,3-benzodioxol-5-yl-[(8S,9R,10S)-10-(hydroxymethyl)-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54668398
[(8R,9S,10S)-6-benzylsulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669245

Frequently Asked Questions

What is the IUPAC name of [(8R,9R,10S)-6-ethylsulfonyl-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The IUPAC name of [(8R,9R,10S)-6-ethylsulfonyl-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (CID 54668737) is [(8R,9R,10S)-6-ethylsulfonyl-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.
What is the SMILES notation for [(8R,9R,10S)-6-ethylsulfonyl-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The canonical SMILES for [(8R,9R,10S)-6-ethylsulfonyl-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is CCCC#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(S(=O)(=O)CC)C[C@@H]23)cc1.
What is the InChIKey of [(8R,9R,10S)-6-ethylsulfonyl-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The InChIKey is GVOYMLQVSFTQRJ-BHDDXSALSA-N. The full InChI is InChI=1S/C22H32N2O3S/c1-3-5-6-9-18-10-12-19(13-11-18)22-20-16-23(28(26,27)4-2)14-7-8-15-24(20)21(22)17-25/h10-13,20-22,25H,3-5,7-8,14-17H2,1-2H3/t20-,21+,22+/m0/s1.
What are the key properties of [(8R,9R,10S)-6-ethylsulfonyl-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
[(8R,9R,10S)-6-ethylsulfonyl-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol has a molecular weight of 404.58 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9R,10S)-6-ethylsulfonyl-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is sourced from PubChem (CID 54668737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).