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

C28H33N3O2 — CID 54666835

IUPAC[(8R,9S,10R)-9-[4-(2-methoxyphenyl)phenyl]-6-(pyridin-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCOc1ccccc1-c1ccc([C@@H]2[C@H](CO)N3CCCCN(Cc4ccncc4)C[C@@H]23)cc1
InChIInChI=1S/C28H33N3O2/c1-33-27-7-3-2-6-24(27)22-8-10-23(11-9-22)28-25-19-30(18-21-12-14-29-15-13-21)16-4-5-17-31(25)26(28)20-32/h2-3,6-15,25-26,28,32H,4-5,16-20H2,1H3/t25-,26-,28-/m0/s1
InChIKeyNVEIVOREEUZLET-NSVAZKTRSA-N
MW443.59 g/mol
LogP4.18
Rot. Bonds6

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

[(8R,9S,10R)-9-[4-(2-methoxyphenyl)phenyl]-6-(pyridin-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (PubChem CID 54666835) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is [(8R,9S,10R)-9-[4-(2-methoxyphenyl)phenyl]-6-(pyridin-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

Molecular Properties

Compound Name[(8R,9S,10R)-9-[4-(2-methoxyphenyl)phenyl]-6-(pyridin-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
PubChem CID54666835
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC Name[(8R,9S,10R)-9-[4-(2-methoxyphenyl)phenyl]-6-(pyridin-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCOc1ccccc1-c1ccc([C@@H]2[C@H](CO)N3CCCCN(Cc4ccncc4)C[C@@H]23)cc1
InChIInChI=1S/C28H33N3O2/c1-33-27-7-3-2-6-24(27)22-8-10-23(11-9-22)28-25-19-30(18-21-12-14-29-15-13-21)16-4-5-17-31(25)26(28)20-32/h2-3,6-15,25-26,28,32H,4-5,16-20H2,1H3/t25-,26-,28-/m0/s1
InChIKeyNVEIVOREEUZLET-NSVAZKTRSA-N
XLogP4.18
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(8R,9R,10R)-9-[4-(4-fluorophenyl)phenyl]-6-(pyridin-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667369
[(8R,9S,10R)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-(pyridin-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667724
[(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,10S)-10-(hydroxymethyl)-9-[4-(2-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone
CID 54666578
[(8S,9R,10R)-9-[4-(4-methylphenyl)phenyl]-6-(pyrimidin-5-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 134828811
[(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,9R,10S)-9-(4-phenylphenyl)-6-(pyridin-2-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669242
[(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,9R,10S)-6-(cyclopropylmethyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54666740
[(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,10S)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-4-ylethanone
CID 54666613
1-[(8S,9R,10R)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-4-ylethanone
CID 54666618

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R)-9-[4-(2-methoxyphenyl)phenyl]-6-(pyridin-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The IUPAC name of [(8R,9S,10R)-9-[4-(2-methoxyphenyl)phenyl]-6-(pyridin-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (CID 54666835) is [(8R,9S,10R)-9-[4-(2-methoxyphenyl)phenyl]-6-(pyridin-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.
What is the SMILES notation for [(8R,9S,10R)-9-[4-(2-methoxyphenyl)phenyl]-6-(pyridin-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The canonical SMILES for [(8R,9S,10R)-9-[4-(2-methoxyphenyl)phenyl]-6-(pyridin-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is COc1ccccc1-c1ccc([C@@H]2[C@H](CO)N3CCCCN(Cc4ccncc4)C[C@@H]23)cc1.
What is the InChIKey of [(8R,9S,10R)-9-[4-(2-methoxyphenyl)phenyl]-6-(pyridin-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The InChIKey is NVEIVOREEUZLET-NSVAZKTRSA-N. The full InChI is InChI=1S/C28H33N3O2/c1-33-27-7-3-2-6-24(27)22-8-10-23(11-9-22)28-25-19-30(18-21-12-14-29-15-13-21)16-4-5-17-31(25)26(28)20-32/h2-3,6-15,25-26,28,32H,4-5,16-20H2,1H3/t25-,26-,28-/m0/s1.
What are the key properties of [(8R,9S,10R)-9-[4-(2-methoxyphenyl)phenyl]-6-(pyridin-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
[(8R,9S,10R)-9-[4-(2-methoxyphenyl)phenyl]-6-(pyridin-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol has a molecular weight of 443.59 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10R)-9-[4-(2-methoxyphenyl)phenyl]-6-(pyridin-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is sourced from PubChem (CID 54666835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).