[(8R,9S,10R)-6-(2-methylphenyl)sulfonyl-9-(4-pyrimidin-5-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

C26H30N4O3S — CID 54668813

IUPAC[(8R,9S,10R)-6-(2-methylphenyl)sulfonyl-9-(4-pyrimidin-5-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCc1ccccc1S(=O)(=O)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4cncnc4)cc3)[C@@H]2C1
InChIInChI=1S/C26H30N4O3S/c1-19-6-2-3-7-25(19)34(32,33)29-12-4-5-13-30-23(16-29)26(24(30)17-31)21-10-8-20(9-11-21)22-14-27-18-28-15-22/h2-3,6-11,14-15,18,23-24,26,31H,4-5,12-13,16-17H2,1H3/t23-,24-,26-/m0/s1
InChIKeyWDCJWRHMHPNYLK-GNKBHMEESA-N
MW478.62 g/mol
LogP3.07
Rot. Bonds5

About [(8R,9S,10R)-6-(2-methylphenyl)sulfonyl-9-(4-pyrimidin-5-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

[(8R,9S,10R)-6-(2-methylphenyl)sulfonyl-9-(4-pyrimidin-5-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (PubChem CID 54668813) has the molecular formula C26H30N4O3S and a molecular weight of 478.62 g/mol. Its IUPAC name is [(8R,9S,10R)-6-(2-methylphenyl)sulfonyl-9-(4-pyrimidin-5-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

Molecular Properties

Compound Name[(8R,9S,10R)-6-(2-methylphenyl)sulfonyl-9-(4-pyrimidin-5-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
PubChem CID54668813
Molecular FormulaC26H30N4O3S
Molecular Weight478.62 g/mol
Exact Mass478.20
IUPAC Name[(8R,9S,10R)-6-(2-methylphenyl)sulfonyl-9-(4-pyrimidin-5-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCc1ccccc1S(=O)(=O)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4cncnc4)cc3)[C@@H]2C1
InChIInChI=1S/C26H30N4O3S/c1-19-6-2-3-7-25(19)34(32,33)29-12-4-5-13-30-23(16-29)26(24(30)17-31)21-10-8-20(9-11-21)22-14-27-18-28-15-22/h2-3,6-11,14-15,18,23-24,26,31H,4-5,12-13,16-17H2,1H3/t23-,24-,26-/m0/s1
InChIKeyWDCJWRHMHPNYLK-GNKBHMEESA-N
XLogP3.07
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R)-6-(2-methylphenyl)sulfonyl-9-(4-pyrimidin-5-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The IUPAC name of [(8R,9S,10R)-6-(2-methylphenyl)sulfonyl-9-(4-pyrimidin-5-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (CID 54668813) is [(8R,9S,10R)-6-(2-methylphenyl)sulfonyl-9-(4-pyrimidin-5-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.
What is the SMILES notation for [(8R,9S,10R)-6-(2-methylphenyl)sulfonyl-9-(4-pyrimidin-5-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The canonical SMILES for [(8R,9S,10R)-6-(2-methylphenyl)sulfonyl-9-(4-pyrimidin-5-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is Cc1ccccc1S(=O)(=O)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4cncnc4)cc3)[C@@H]2C1.
What is the InChIKey of [(8R,9S,10R)-6-(2-methylphenyl)sulfonyl-9-(4-pyrimidin-5-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The InChIKey is WDCJWRHMHPNYLK-GNKBHMEESA-N. The full InChI is InChI=1S/C26H30N4O3S/c1-19-6-2-3-7-25(19)34(32,33)29-12-4-5-13-30-23(16-29)26(24(30)17-31)21-10-8-20(9-11-21)22-14-27-18-28-15-22/h2-3,6-11,14-15,18,23-24,26,31H,4-5,12-13,16-17H2,1H3/t23-,24-,26-/m0/s1.
What are the key properties of [(8R,9S,10R)-6-(2-methylphenyl)sulfonyl-9-(4-pyrimidin-5-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
[(8R,9S,10R)-6-(2-methylphenyl)sulfonyl-9-(4-pyrimidin-5-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol has a molecular weight of 478.62 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10R)-6-(2-methylphenyl)sulfonyl-9-(4-pyrimidin-5-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is sourced from PubChem (CID 54668813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).