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

C27H32N4O — CID 134828811

IUPAC[(8S,9R,10R)-9-[4-(4-methylphenyl)phenyl]-6-(pyrimidin-5-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCc1ccc(-c2ccc([C@@H]3[C@H]4CN(Cc5cncnc5)CCCCN4[C@H]3CO)cc2)cc1
InChIInChI=1S/C27H32N4O/c1-20-4-6-22(7-5-20)23-8-10-24(11-9-23)27-25-17-30(16-21-14-28-19-29-15-21)12-2-3-13-31(25)26(27)18-32/h4-11,14-15,19,25-27,32H,2-3,12-13,16-18H2,1H3/t25-,26+,27-/m1/s1
InChIKeyLRHLGXZKNYBLCE-KWXIBIRDSA-N
MW428.58 g/mol
LogP3.88
Rot. Bonds5

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

[(8S,9R,10R)-9-[4-(4-methylphenyl)phenyl]-6-(pyrimidin-5-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (PubChem CID 134828811) has the molecular formula C27H32N4O and a molecular weight of 428.58 g/mol. Its IUPAC name is [(8S,9R,10R)-9-[4-(4-methylphenyl)phenyl]-6-(pyrimidin-5-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

Molecular Properties

Compound Name[(8S,9R,10R)-9-[4-(4-methylphenyl)phenyl]-6-(pyrimidin-5-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
PubChem CID134828811
Molecular FormulaC27H32N4O
Molecular Weight428.58 g/mol
Exact Mass428.26
IUPAC Name[(8S,9R,10R)-9-[4-(4-methylphenyl)phenyl]-6-(pyrimidin-5-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCc1ccc(-c2ccc([C@@H]3[C@H]4CN(Cc5cncnc5)CCCCN4[C@H]3CO)cc2)cc1
InChIInChI=1S/C27H32N4O/c1-20-4-6-22(7-5-20)23-8-10-24(11-9-23)27-25-17-30(16-21-14-28-19-29-15-21)12-2-3-13-31(25)26(27)18-32/h4-11,14-15,19,25-27,32H,2-3,12-13,16-18H2,1H3/t25-,26+,27-/m1/s1
InChIKeyLRHLGXZKNYBLCE-KWXIBIRDSA-N
XLogP3.88
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(8S,9R,10R)-9-[4-(4-methylphenyl)phenyl]-6-(pyrimidin-5-ylmethyl)-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

[(8S,9S,10S)-9-[4-(3-methoxyphenyl)phenyl]-6-(pyrimidin-5-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667793
[(8R,9S,10S)-9-[4-(3-fluorophenyl)phenyl]-6-(pyrimidin-5-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667948
[(8S,9R,10S)-9-[4-(3-methylphenyl)phenyl]-6-(pyridin-3-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54668757
[(8R,9R,10R)-9-[4-(4-fluorophenyl)phenyl]-6-(pyridin-3-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667733
[(8R,9R,10R)-9-[4-(4-fluorophenyl)phenyl]-6-(pyridin-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667369
1-[2-[4-[(8S,9R,10S)-10-(hydroxymethyl)-6-(pyrimidin-5-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]ethynyl]cyclopentan-1-ol
CID 54666393
[(8S,9R,10S)-9-[4-(cyclopenten-1-yl)phenyl]-6-(pyridin-3-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667877
[(8R,9S,10R)-9-[4-(2-methoxyphenyl)phenyl]-6-(pyridin-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54666835
cyclobutyl-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(4-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 70701244
[(8R,9R,10S)-9-(4-phenylphenyl)-6-(pyridin-2-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669242
[(8S,9R,10R)-6-methyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667066
[(8R,9S,10S)-6-(cyclopropylmethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667346

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10R)-9-[4-(4-methylphenyl)phenyl]-6-(pyrimidin-5-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The IUPAC name of [(8S,9R,10R)-9-[4-(4-methylphenyl)phenyl]-6-(pyrimidin-5-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (CID 134828811) is [(8S,9R,10R)-9-[4-(4-methylphenyl)phenyl]-6-(pyrimidin-5-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.
What is the SMILES notation for [(8S,9R,10R)-9-[4-(4-methylphenyl)phenyl]-6-(pyrimidin-5-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The canonical SMILES for [(8S,9R,10R)-9-[4-(4-methylphenyl)phenyl]-6-(pyrimidin-5-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is Cc1ccc(-c2ccc([C@@H]3[C@H]4CN(Cc5cncnc5)CCCCN4[C@H]3CO)cc2)cc1.
What is the InChIKey of [(8S,9R,10R)-9-[4-(4-methylphenyl)phenyl]-6-(pyrimidin-5-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The InChIKey is LRHLGXZKNYBLCE-KWXIBIRDSA-N. The full InChI is InChI=1S/C27H32N4O/c1-20-4-6-22(7-5-20)23-8-10-24(11-9-23)27-25-17-30(16-21-14-28-19-29-15-21)12-2-3-13-31(25)26(27)18-32/h4-11,14-15,19,25-27,32H,2-3,12-13,16-18H2,1H3/t25-,26+,27-/m1/s1.
What are the key properties of [(8S,9R,10R)-9-[4-(4-methylphenyl)phenyl]-6-(pyrimidin-5-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
[(8S,9R,10R)-9-[4-(4-methylphenyl)phenyl]-6-(pyrimidin-5-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol has a molecular weight of 428.58 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9R,10R)-9-[4-(4-methylphenyl)phenyl]-6-(pyrimidin-5-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is sourced from PubChem (CID 134828811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).