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

C28H36N2O3S — CID 54667987

IUPAC[(8R,9S,10R)-6-benzylsulfonyl-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCC(C)CC#Cc1ccc([C@@H]2[C@H](CO)N3CCCCN(S(=O)(=O)Cc4ccccc4)C[C@@H]23)cc1
InChIInChI=1S/C28H36N2O3S/c1-22(2)9-8-12-23-13-15-25(16-14-23)28-26-19-29(17-6-7-18-30(26)27(28)20-31)34(32,33)21-24-10-4-3-5-11-24/h3-5,10-11,13-16,22,26-28,31H,6-7,9,17-21H2,1-2H3/t26-,27-,28-/m0/s1
InChIKeyPCGQNOLHYYZLEG-KCHLEUMXSA-N
MW480.67 g/mol
LogP3.84
Rot. Bonds6

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

[(8R,9S,10R)-6-benzylsulfonyl-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (PubChem CID 54667987) has the molecular formula C28H36N2O3S and a molecular weight of 480.67 g/mol. Its IUPAC name is [(8R,9S,10R)-6-benzylsulfonyl-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

Molecular Properties

Compound Name[(8R,9S,10R)-6-benzylsulfonyl-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
PubChem CID54667987
Molecular FormulaC28H36N2O3S
Molecular Weight480.67 g/mol
Exact Mass480.24
IUPAC Name[(8R,9S,10R)-6-benzylsulfonyl-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCC(C)CC#Cc1ccc([C@@H]2[C@H](CO)N3CCCCN(S(=O)(=O)Cc4ccccc4)C[C@@H]23)cc1
InChIInChI=1S/C28H36N2O3S/c1-22(2)9-8-12-23-13-15-25(16-14-23)28-26-19-29(17-6-7-18-30(26)27(28)20-31)34(32,33)21-24-10-4-3-5-11-24/h3-5,10-11,13-16,22,26-28,31H,6-7,9,17-21H2,1-2H3/t26-,27-,28-/m0/s1
InChIKeyPCGQNOLHYYZLEG-KCHLEUMXSA-N
XLogP3.84
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.67
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R)-6-benzylsulfonyl-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The IUPAC name of [(8R,9S,10R)-6-benzylsulfonyl-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (CID 54667987) is [(8R,9S,10R)-6-benzylsulfonyl-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.
What is the SMILES notation for [(8R,9S,10R)-6-benzylsulfonyl-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The canonical SMILES for [(8R,9S,10R)-6-benzylsulfonyl-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is CC(C)CC#Cc1ccc([C@@H]2[C@H](CO)N3CCCCN(S(=O)(=O)Cc4ccccc4)C[C@@H]23)cc1.
What is the InChIKey of [(8R,9S,10R)-6-benzylsulfonyl-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The InChIKey is PCGQNOLHYYZLEG-KCHLEUMXSA-N. The full InChI is InChI=1S/C28H36N2O3S/c1-22(2)9-8-12-23-13-15-25(16-14-23)28-26-19-29(17-6-7-18-30(26)27(28)20-31)34(32,33)21-24-10-4-3-5-11-24/h3-5,10-11,13-16,22,26-28,31H,6-7,9,17-21H2,1-2H3/t26-,27-,28-/m0/s1.
What are the key properties of [(8R,9S,10R)-6-benzylsulfonyl-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
[(8R,9S,10R)-6-benzylsulfonyl-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol has a molecular weight of 480.67 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10R)-6-benzylsulfonyl-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is sourced from PubChem (CID 54667987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).