[(8R,9S,10R)-6-(benzenesulfonyl)-9-[4-(2-pyridin-2-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

C28H29N3O3S — CID 54667694

IUPAC[(8R,9S,10R)-6-(benzenesulfonyl)-9-[4-(2-pyridin-2-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESO=S(=O)(c1ccccc1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(C#Cc4ccccn4)cc3)[C@@H]2C1
InChIInChI=1S/C28H29N3O3S/c32-21-27-28(23-14-11-22(12-15-23)13-16-24-8-4-5-17-29-24)26-20-30(18-6-7-19-31(26)27)35(33,34)25-9-2-1-3-10-25/h1-5,8-12,14-15,17,26-28,32H,6-7,18-21H2/t26-,27-,28-/m0/s1
InChIKeyWWVVQGOHNJGCGX-KCHLEUMXSA-N
MW487.63 g/mol
LogP3.09
Rot. Bonds4

About [(8R,9S,10R)-6-(benzenesulfonyl)-9-[4-(2-pyridin-2-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

[(8R,9S,10R)-6-(benzenesulfonyl)-9-[4-(2-pyridin-2-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (PubChem CID 54667694) has the molecular formula C28H29N3O3S and a molecular weight of 487.63 g/mol. Its IUPAC name is [(8R,9S,10R)-6-(benzenesulfonyl)-9-[4-(2-pyridin-2-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

Molecular Properties

Compound Name[(8R,9S,10R)-6-(benzenesulfonyl)-9-[4-(2-pyridin-2-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
PubChem CID54667694
Molecular FormulaC28H29N3O3S
Molecular Weight487.63 g/mol
Exact Mass487.19
IUPAC Name[(8R,9S,10R)-6-(benzenesulfonyl)-9-[4-(2-pyridin-2-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESO=S(=O)(c1ccccc1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(C#Cc4ccccn4)cc3)[C@@H]2C1
InChIInChI=1S/C28H29N3O3S/c32-21-27-28(23-14-11-22(12-15-23)13-16-24-8-4-5-17-29-24)26-20-30(18-6-7-19-31(26)27)35(33,34)25-9-2-1-3-10-25/h1-5,8-12,14-15,17,26-28,32H,6-7,18-21H2/t26-,27-,28-/m0/s1
InChIKeyWWVVQGOHNJGCGX-KCHLEUMXSA-N
XLogP3.09
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(8R,9S,10R)-6-(benzenesulfonyl)-9-[4-(2-pyridin-2-ylethynyl)phenyl]-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

(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
(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
[(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
3-[4-[(8S,9R,10S)-6-(benzenesulfonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile
CID 54666792
(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,9R,10S)-6-(3-methylphenyl)sulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669382
[(8S,9R,10R)-6-(3-methoxyphenyl)sulfonyl-9-[4-(3-methylbut-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669178
[(8S,9R,10S)-9-[4-(2-cyclopropylethynyl)phenyl]-6-(3-methoxyphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667806
[(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
[(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-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54668737

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R)-6-(benzenesulfonyl)-9-[4-(2-pyridin-2-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The IUPAC name of [(8R,9S,10R)-6-(benzenesulfonyl)-9-[4-(2-pyridin-2-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (CID 54667694) is [(8R,9S,10R)-6-(benzenesulfonyl)-9-[4-(2-pyridin-2-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.
What is the SMILES notation for [(8R,9S,10R)-6-(benzenesulfonyl)-9-[4-(2-pyridin-2-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The canonical SMILES for [(8R,9S,10R)-6-(benzenesulfonyl)-9-[4-(2-pyridin-2-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is O=S(=O)(c1ccccc1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(C#Cc4ccccn4)cc3)[C@@H]2C1.
What is the InChIKey of [(8R,9S,10R)-6-(benzenesulfonyl)-9-[4-(2-pyridin-2-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The InChIKey is WWVVQGOHNJGCGX-KCHLEUMXSA-N. The full InChI is InChI=1S/C28H29N3O3S/c32-21-27-28(23-14-11-22(12-15-23)13-16-24-8-4-5-17-29-24)26-20-30(18-6-7-19-31(26)27)35(33,34)25-9-2-1-3-10-25/h1-5,8-12,14-15,17,26-28,32H,6-7,18-21H2/t26-,27-,28-/m0/s1.
What are the key properties of [(8R,9S,10R)-6-(benzenesulfonyl)-9-[4-(2-pyridin-2-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
[(8R,9S,10R)-6-(benzenesulfonyl)-9-[4-(2-pyridin-2-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol has a molecular weight of 487.63 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10R)-6-(benzenesulfonyl)-9-[4-(2-pyridin-2-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is sourced from PubChem (CID 54667694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).