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

C21H30N2O3S — CID 54667515

IUPAC[(8S,9R,10S)-6-methylsulfonyl-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(C)(=O)=O)C[C@H]23)cc1
InChIInChI=1S/C21H30N2O3S/c1-3-4-5-8-17-9-11-18(12-10-17)21-19-15-22(27(2,25)26)13-6-7-14-23(19)20(21)16-24/h9-12,19-21,24H,3-4,6-7,13-16H2,1-2H3/t19-,20-,21-/m1/s1
InChIKeyKTRWXKRYFYIQAI-NJDAHSKKSA-N
MW390.55 g/mol
LogP2.02
Rot. Bonds4

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

[(8S,9R,10S)-6-methylsulfonyl-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (PubChem CID 54667515) has the molecular formula C21H30N2O3S and a molecular weight of 390.55 g/mol. Its IUPAC name is [(8S,9R,10S)-6-methylsulfonyl-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

Molecular Properties

Compound Name[(8S,9R,10S)-6-methylsulfonyl-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
PubChem CID54667515
Molecular FormulaC21H30N2O3S
Molecular Weight390.55 g/mol
Exact Mass390.20
IUPAC Name[(8S,9R,10S)-6-methylsulfonyl-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(C)(=O)=O)C[C@H]23)cc1
InChIInChI=1S/C21H30N2O3S/c1-3-4-5-8-17-9-11-18(12-10-17)21-19-15-22(27(2,25)26)13-6-7-14-23(19)20(21)16-24/h9-12,19-21,24H,3-4,6-7,13-16H2,1-2H3/t19-,20-,21-/m1/s1
InChIKeyKTRWXKRYFYIQAI-NJDAHSKKSA-N
XLogP2.02
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 ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(8R,9R,10S)-6-ethylsulfonyl-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54668737
[(8R,9R,10R)-6-benzylsulfonyl-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54666877
[(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,9S,10R)-9-[4-(cyclopenten-1-yl)phenyl]-6-methylsulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54668267
[(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
[(8R,9R,10S)-6-ethylsulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667707
(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
(2R,3S,4R)-4-(hydroxymethyl)-1-methylsulfonyl-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile
CID 54650088

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10S)-6-methylsulfonyl-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The IUPAC name of [(8S,9R,10S)-6-methylsulfonyl-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (CID 54667515) is [(8S,9R,10S)-6-methylsulfonyl-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.
What is the SMILES notation for [(8S,9R,10S)-6-methylsulfonyl-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The canonical SMILES for [(8S,9R,10S)-6-methylsulfonyl-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(C)(=O)=O)C[C@H]23)cc1.
What is the InChIKey of [(8S,9R,10S)-6-methylsulfonyl-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The InChIKey is KTRWXKRYFYIQAI-NJDAHSKKSA-N. The full InChI is InChI=1S/C21H30N2O3S/c1-3-4-5-8-17-9-11-18(12-10-17)21-19-15-22(27(2,25)26)13-6-7-14-23(19)20(21)16-24/h9-12,19-21,24H,3-4,6-7,13-16H2,1-2H3/t19-,20-,21-/m1/s1.
What are the key properties of [(8S,9R,10S)-6-methylsulfonyl-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
[(8S,9R,10S)-6-methylsulfonyl-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol has a molecular weight of 390.55 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9R,10S)-6-methylsulfonyl-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is sourced from PubChem (CID 54667515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).