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

C26H33N3O — CID 54667877

IUPAC[(8S,9R,10S)-9-[4-(cyclopenten-1-yl)phenyl]-6-(pyridin-3-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESOC[C@@H]1[C@H](c2ccc(C3=CCCC3)cc2)[C@H]2CN(Cc3cccnc3)CCCCN12
InChIInChI=1S/C26H33N3O/c30-19-25-26(23-11-9-22(10-12-23)21-7-1-2-8-21)24-18-28(14-3-4-15-29(24)25)17-20-6-5-13-27-16-20/h5-7,9-13,16,24-26,30H,1-4,8,14-15,17-19H2/t24-,25-,26-/m1/s1
InChIKeyPXAWFGHUHTZWGB-TWJOJJKGSA-N
MW403.57 g/mol
LogP4.07
Rot. Bonds5

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

[(8S,9R,10S)-9-[4-(cyclopenten-1-yl)phenyl]-6-(pyridin-3-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (PubChem CID 54667877) has the molecular formula C26H33N3O and a molecular weight of 403.57 g/mol. Its IUPAC name is [(8S,9R,10S)-9-[4-(cyclopenten-1-yl)phenyl]-6-(pyridin-3-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

Molecular Properties

Compound Name[(8S,9R,10S)-9-[4-(cyclopenten-1-yl)phenyl]-6-(pyridin-3-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
PubChem CID54667877
Molecular FormulaC26H33N3O
Molecular Weight403.57 g/mol
Exact Mass403.26
IUPAC Name[(8S,9R,10S)-9-[4-(cyclopenten-1-yl)phenyl]-6-(pyridin-3-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESOC[C@@H]1[C@H](c2ccc(C3=CCCC3)cc2)[C@H]2CN(Cc3cccnc3)CCCCN12
InChIInChI=1S/C26H33N3O/c30-19-25-26(23-11-9-22(10-12-23)21-7-1-2-8-21)24-18-28(14-3-4-15-29(24)25)17-20-6-5-13-27-16-20/h5-7,9-13,16,24-26,30H,1-4,8,14-15,17-19H2/t24-,25-,26-/m1/s1
InChIKeyPXAWFGHUHTZWGB-TWJOJJKGSA-N
XLogP4.07
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 54.07
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-(3-methylphenyl)phenyl]-6-(pyridin-3-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54668757
[(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)-6-(cyclopropylmethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667346
[(8S,9S,10R)-9-[4-(cyclopenten-1-yl)phenyl]-6-methylsulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54668267
[(8R,9R,10R)-9-[4-(4-fluorophenyl)phenyl]-6-(pyridin-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667369
[(8S,9R,10R)-6-methyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667066
[(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,10R)-6-[(3-methoxyphenyl)methyl]-9-[4-(2-pyridin-3-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667657
[(8R,9S,10R)-9-[4-(2-methoxyphenyl)phenyl]-6-(pyridin-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54666835
N-[[(2R,3S,4S)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)-1-(pyridin-3-ylmethyl)azetidin-2-yl]methyl]acetamide
CID 54651302

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10S)-9-[4-(cyclopenten-1-yl)phenyl]-6-(pyridin-3-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The IUPAC name of [(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) is [(8S,9R,10S)-9-[4-(cyclopenten-1-yl)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-(cyclopenten-1-yl)phenyl]-6-(pyridin-3-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The canonical SMILES for [(8S,9R,10S)-9-[4-(cyclopenten-1-yl)phenyl]-6-(pyridin-3-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is OC[C@@H]1[C@H](c2ccc(C3=CCCC3)cc2)[C@H]2CN(Cc3cccnc3)CCCCN12.
What is the InChIKey of [(8S,9R,10S)-9-[4-(cyclopenten-1-yl)phenyl]-6-(pyridin-3-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The InChIKey is PXAWFGHUHTZWGB-TWJOJJKGSA-N. The full InChI is InChI=1S/C26H33N3O/c30-19-25-26(23-11-9-22(10-12-23)21-7-1-2-8-21)24-18-28(14-3-4-15-29(24)25)17-20-6-5-13-27-16-20/h5-7,9-13,16,24-26,30H,1-4,8,14-15,17-19H2/t24-,25-,26-/m1/s1.
What are the key properties of [(8S,9R,10S)-9-[4-(cyclopenten-1-yl)phenyl]-6-(pyridin-3-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
[(8S,9R,10S)-9-[4-(cyclopenten-1-yl)phenyl]-6-(pyridin-3-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol has a molecular weight of 403.57 g/mol, XLogP of 4.07, 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-(cyclopenten-1-yl)phenyl]-6-(pyridin-3-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is sourced from PubChem (CID 54667877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).