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

C29H34N2O3S — CID 54666514

IUPAC[(8R,9S,10R)-6-benzylsulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCc1ccccc1-c1ccc([C@@H]2[C@H](CO)N3CCCCN(S(=O)(=O)Cc4ccccc4)C[C@@H]23)cc1
InChIInChI=1S/C29H34N2O3S/c1-22-9-5-6-12-26(22)24-13-15-25(16-14-24)29-27-19-30(17-7-8-18-31(27)28(29)20-32)35(33,34)21-23-10-3-2-4-11-23/h2-6,9-16,27-29,32H,7-8,17-21H2,1H3/t27-,28-,29-/m0/s1
InChIKeyTYDVUMQVQAFQQR-AWCRTANDSA-N
MW490.67 g/mol
LogP4.42
Rot. Bonds6

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

[(8R,9S,10R)-6-benzylsulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (PubChem CID 54666514) has the molecular formula C29H34N2O3S and a molecular weight of 490.67 g/mol. Its IUPAC name is [(8R,9S,10R)-6-benzylsulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

Molecular Properties

Compound Name[(8R,9S,10R)-6-benzylsulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
PubChem CID54666514
Molecular FormulaC29H34N2O3S
Molecular Weight490.67 g/mol
Exact Mass490.23
IUPAC Name[(8R,9S,10R)-6-benzylsulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCc1ccccc1-c1ccc([C@@H]2[C@H](CO)N3CCCCN(S(=O)(=O)Cc4ccccc4)C[C@@H]23)cc1
InChIInChI=1S/C29H34N2O3S/c1-22-9-5-6-12-26(22)24-13-15-25(16-14-24)29-27-19-30(17-7-8-18-31(27)28(29)20-32)35(33,34)21-23-10-3-2-4-11-23/h2-6,9-16,27-29,32H,7-8,17-21H2,1H3/t27-,28-,29-/m0/s1
InChIKeyTYDVUMQVQAFQQR-AWCRTANDSA-N
XLogP4.42
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.67
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R)-6-benzylsulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The IUPAC name of [(8R,9S,10R)-6-benzylsulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (CID 54666514) is [(8R,9S,10R)-6-benzylsulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.
What is the SMILES notation for [(8R,9S,10R)-6-benzylsulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The canonical SMILES for [(8R,9S,10R)-6-benzylsulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is Cc1ccccc1-c1ccc([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-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The InChIKey is TYDVUMQVQAFQQR-AWCRTANDSA-N. The full InChI is InChI=1S/C29H34N2O3S/c1-22-9-5-6-12-26(22)24-13-15-25(16-14-24)29-27-19-30(17-7-8-18-31(27)28(29)20-32)35(33,34)21-23-10-3-2-4-11-23/h2-6,9-16,27-29,32H,7-8,17-21H2,1H3/t27-,28-,29-/m0/s1.
What are the key properties of [(8R,9S,10R)-6-benzylsulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
[(8R,9S,10R)-6-benzylsulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol has a molecular weight of 490.67 g/mol, XLogP of 4.42, 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-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is sourced from PubChem (CID 54666514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).