[(8R,9R,10S)-9-(4-phenylphenyl)-6-(pyridin-2-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

C27H31N3O — CID 54669242

IUPAC[(8R,9R,10S)-9-(4-phenylphenyl)-6-(pyridin-2-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESOC[C@@H]1[C@H](c2ccc(-c3ccccc3)cc2)[C@@H]2CN(Cc3ccccn3)CCCCN12
InChIInChI=1S/C27H31N3O/c31-20-26-27(23-13-11-22(12-14-23)21-8-2-1-3-9-21)25-19-29(16-6-7-17-30(25)26)18-24-10-4-5-15-28-24/h1-5,8-15,25-27,31H,6-7,16-20H2/t25-,26+,27+/m0/s1
InChIKeyDKXOAUTXQRCGFG-OYUWMTPXSA-N
MW413.57 g/mol
LogP4.17
Rot. Bonds5

About [(8R,9R,10S)-9-(4-phenylphenyl)-6-(pyridin-2-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

[(8R,9R,10S)-9-(4-phenylphenyl)-6-(pyridin-2-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (PubChem CID 54669242) has the molecular formula C27H31N3O and a molecular weight of 413.57 g/mol. Its IUPAC name is [(8R,9R,10S)-9-(4-phenylphenyl)-6-(pyridin-2-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

Molecular Properties

Compound Name[(8R,9R,10S)-9-(4-phenylphenyl)-6-(pyridin-2-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
PubChem CID54669242
Molecular FormulaC27H31N3O
Molecular Weight413.57 g/mol
Exact Mass413.25
IUPAC Name[(8R,9R,10S)-9-(4-phenylphenyl)-6-(pyridin-2-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESOC[C@@H]1[C@H](c2ccc(-c3ccccc3)cc2)[C@@H]2CN(Cc3ccccn3)CCCCN12
InChIInChI=1S/C27H31N3O/c31-20-26-27(23-13-11-22(12-14-23)21-8-2-1-3-9-21)25-19-29(16-6-7-17-30(25)26)18-24-10-4-5-15-28-24/h1-5,8-15,25-27,31H,6-7,16-20H2/t25-,26+,27+/m0/s1
InChIKeyDKXOAUTXQRCGFG-OYUWMTPXSA-N
XLogP4.17
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(8R,9R,10R)-9-[4-(4-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-2-ylethanone
CID 54669221
1-[(8S,9S,10S)-9-[4-(4-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-2-ylethanone
CID 54669218
[(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,9S,10R)-9-[4-(2-methoxyphenyl)phenyl]-6-(pyridin-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54666835
[(8S,9R,10R)-9-[4-(4-methylphenyl)phenyl]-6-(pyrimidin-5-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 134828811
1-[(8R,9S,10R)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone
CID 54666386
[(8S,9R,10S)-9-[4-(3-methylphenyl)phenyl]-6-(pyridin-3-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54668757
1-[(8S,9S,10S)-9-[4-(2-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-2-ylethanone
CID 54666893
1-[(8R,9S,10S)-9-(4-bromophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-2-ylethanone
CID 54667428
[(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,9R,10S)-6-ethylsulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667707
[(8S,9S,10S)-9-[4-(3-methoxyphenyl)phenyl]-6-(pyrimidin-5-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667793

Frequently Asked Questions

What is the IUPAC name of [(8R,9R,10S)-9-(4-phenylphenyl)-6-(pyridin-2-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The IUPAC name of [(8R,9R,10S)-9-(4-phenylphenyl)-6-(pyridin-2-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (CID 54669242) is [(8R,9R,10S)-9-(4-phenylphenyl)-6-(pyridin-2-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.
What is the SMILES notation for [(8R,9R,10S)-9-(4-phenylphenyl)-6-(pyridin-2-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The canonical SMILES for [(8R,9R,10S)-9-(4-phenylphenyl)-6-(pyridin-2-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is OC[C@@H]1[C@H](c2ccc(-c3ccccc3)cc2)[C@@H]2CN(Cc3ccccn3)CCCCN12.
What is the InChIKey of [(8R,9R,10S)-9-(4-phenylphenyl)-6-(pyridin-2-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The InChIKey is DKXOAUTXQRCGFG-OYUWMTPXSA-N. The full InChI is InChI=1S/C27H31N3O/c31-20-26-27(23-13-11-22(12-14-23)21-8-2-1-3-9-21)25-19-29(16-6-7-17-30(25)26)18-24-10-4-5-15-28-24/h1-5,8-15,25-27,31H,6-7,16-20H2/t25-,26+,27+/m0/s1.
What are the key properties of [(8R,9R,10S)-9-(4-phenylphenyl)-6-(pyridin-2-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
[(8R,9R,10S)-9-(4-phenylphenyl)-6-(pyridin-2-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol has a molecular weight of 413.57 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9R,10S)-9-(4-phenylphenyl)-6-(pyridin-2-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is sourced from PubChem (CID 54669242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).