[(8S,9R,10S)-9-[4-(3-methylphenyl)phenyl]-6-(pyridin-3-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

C28H33N3O — CID 54668757

IUPAC[(8S,9R,10S)-9-[4-(3-methylphenyl)phenyl]-6-(pyridin-3-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCc1cccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(Cc5cccnc5)C[C@H]34)cc2)c1
InChIInChI=1S/C28H33N3O/c1-21-6-4-8-25(16-21)23-9-11-24(12-10-23)28-26-19-30(18-22-7-5-13-29-17-22)14-2-3-15-31(26)27(28)20-32/h4-13,16-17,26-28,32H,2-3,14-15,18-20H2,1H3/t26-,27-,28-/m1/s1
InChIKeyCGMZDTLHIXRJMO-JCYYIGJDSA-N
MW427.59 g/mol
LogP4.48
Rot. Bonds5

About [(8S,9R,10S)-9-[4-(3-methylphenyl)phenyl]-6-(pyridin-3-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

[(8S,9R,10S)-9-[4-(3-methylphenyl)phenyl]-6-(pyridin-3-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (PubChem CID 54668757) has the molecular formula C28H33N3O and a molecular weight of 427.59 g/mol. Its IUPAC name is [(8S,9R,10S)-9-[4-(3-methylphenyl)phenyl]-6-(pyridin-3-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

Molecular Properties

Compound Name[(8S,9R,10S)-9-[4-(3-methylphenyl)phenyl]-6-(pyridin-3-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
PubChem CID54668757
Molecular FormulaC28H33N3O
Molecular Weight427.59 g/mol
Exact Mass427.26
IUPAC Name[(8S,9R,10S)-9-[4-(3-methylphenyl)phenyl]-6-(pyridin-3-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCc1cccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(Cc5cccnc5)C[C@H]34)cc2)c1
InChIInChI=1S/C28H33N3O/c1-21-6-4-8-25(16-21)23-9-11-24(12-10-23)28-26-19-30(18-22-7-5-13-29-17-22)14-2-3-15-31(26)27(28)20-32/h4-13,16-17,26-28,32H,2-3,14-15,18-20H2,1H3/t26-,27-,28-/m1/s1
InChIKeyCGMZDTLHIXRJMO-JCYYIGJDSA-N
XLogP4.48
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(8R,9R,10R)-9-[4-(4-fluorophenyl)phenyl]-6-(pyridin-3-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667733
[(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
[(8S,9S,10S)-9-[4-(3-methoxyphenyl)phenyl]-6-(pyrimidin-5-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667793
[(8S,9R,10R)-9-[4-(4-methylphenyl)phenyl]-6-(pyrimidin-5-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 134828811
[(8R,9S,10S)-9-[4-(3-fluorophenyl)phenyl]-6-(pyrimidin-5-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667948
[(8R,9S,10S)-6-(cyclopropylmethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667346
[(8S,9R,10R)-6-methyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667066
[(8S,9R,10S)-6-(3-methylphenyl)sulfonyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54668894
[(8S,9R,10R)-6-[(3-methoxyphenyl)methyl]-9-[4-(2-pyridin-3-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667657
1-[(8S,9S,10R)-10-(hydroxymethyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone
CID 54668049
[(8S,9S,10S)-6-(oxan-4-ylmethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669314
[(8R,9R,10R)-9-[4-(4-fluorophenyl)phenyl]-6-(pyridin-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667369

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10S)-9-[4-(3-methylphenyl)phenyl]-6-(pyridin-3-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The IUPAC name of [(8S,9R,10S)-9-[4-(3-methylphenyl)phenyl]-6-(pyridin-3-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (CID 54668757) is [(8S,9R,10S)-9-[4-(3-methylphenyl)phenyl]-6-(pyridin-3-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.
What is the SMILES notation for [(8S,9R,10S)-9-[4-(3-methylphenyl)phenyl]-6-(pyridin-3-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The canonical SMILES for [(8S,9R,10S)-9-[4-(3-methylphenyl)phenyl]-6-(pyridin-3-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is Cc1cccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(Cc5cccnc5)C[C@H]34)cc2)c1.
What is the InChIKey of [(8S,9R,10S)-9-[4-(3-methylphenyl)phenyl]-6-(pyridin-3-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The InChIKey is CGMZDTLHIXRJMO-JCYYIGJDSA-N. The full InChI is InChI=1S/C28H33N3O/c1-21-6-4-8-25(16-21)23-9-11-24(12-10-23)28-26-19-30(18-22-7-5-13-29-17-22)14-2-3-15-31(26)27(28)20-32/h4-13,16-17,26-28,32H,2-3,14-15,18-20H2,1H3/t26-,27-,28-/m1/s1.
What are the key properties of [(8S,9R,10S)-9-[4-(3-methylphenyl)phenyl]-6-(pyridin-3-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
[(8S,9R,10S)-9-[4-(3-methylphenyl)phenyl]-6-(pyridin-3-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol has a molecular weight of 427.59 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9R,10S)-9-[4-(3-methylphenyl)phenyl]-6-(pyridin-3-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is sourced from PubChem (CID 54668757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).