[8-(4,6-dimethyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanol

C23H28N6O2 — CID 123822572

IUPAC[8-(4,6-dimethyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanol
SMILESCOc1ccc(C(O)N2CCC3CN(c4cc(C)cc(C)n4)C3C2)c(-n2nccn2)c1
InChIInChI=1S/C23H28N6O2/c1-15-10-16(2)26-22(11-15)28-13-17-6-9-27(14-21(17)28)23(30)19-5-4-18(31-3)12-20(19)29-24-7-8-25-29/h4-5,7-8,10-12,17,21,23,30H,6,9,13-14H2,1-3H3
InChIKeyJDACVJMKERCNKC-UHFFFAOYSA-N
MW420.52 g/mol
LogP2.49
Rot. Bonds5

About [8-(4,6-dimethyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanol

[8-(4,6-dimethyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanol (PubChem CID 123822572) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is [8-(4,6-dimethyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanol.

Molecular Properties

Compound Name[8-(4,6-dimethyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanol
PubChem CID123822572
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name[8-(4,6-dimethyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanol
SMILESCOc1ccc(C(O)N2CCC3CN(c4cc(C)cc(C)n4)C3C2)c(-n2nccn2)c1
InChIInChI=1S/C23H28N6O2/c1-15-10-16(2)26-22(11-15)28-13-17-6-9-27(14-21(17)28)23(30)19-5-4-18(31-3)12-20(19)29-24-7-8-25-29/h4-5,7-8,10-12,17,21,23,30H,6,9,13-14H2,1-3H3
InChIKeyJDACVJMKERCNKC-UHFFFAOYSA-N
XLogP2.49
TPSA79.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [8-(4,6-dimethyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanol with MolForge

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Related Compounds

[5-methoxy-2-(triazol-2-yl)phenyl]-[8-(4-methyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone
CID 77283417
[5-methoxy-2-(triazol-2-yl)phenyl]-[8-[4-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone
CID 67116631
[5-methoxy-2-(triazol-2-yl)phenyl]-[(1R,6S)-8-[4-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone
CID 67116628
[(1S,6R)-3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone
CID 52915566
[(1S,6R)-3-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone
CID 52915577
[4-fluoro-2-(triazol-2-yl)phenyl]-[8-(6-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone
CID 75954312
[2-fluoro-6-(triazol-2-yl)phenyl]-[(1R,6S)-8-(6-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone
CID 52920287
[2-fluoro-6-(triazol-2-yl)phenyl]-[8-(6-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone
CID 75954311
tert-butyl (1R,6S)-8-(6-methyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
CID 67116757
[3-fluoro-2-(triazol-2-yl)phenyl]-[(1R,6S)-8-(6-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone
CID 52920284
[5-(3,6-dimethylpyrazin-2-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone
CID 178180967
[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methoxy-3-(triazol-2-yl)-2-pyridinyl]methanone
CID 70981814

Frequently Asked Questions

What is the IUPAC name of [8-(4,6-dimethyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanol?
The IUPAC name of [8-(4,6-dimethyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanol (CID 123822572) is [8-(4,6-dimethyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanol.
What is the SMILES notation for [8-(4,6-dimethyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanol?
The canonical SMILES for [8-(4,6-dimethyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanol is COc1ccc(C(O)N2CCC3CN(c4cc(C)cc(C)n4)C3C2)c(-n2nccn2)c1.
What is the InChIKey of [8-(4,6-dimethyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanol?
The InChIKey is JDACVJMKERCNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-15-10-16(2)26-22(11-15)28-13-17-6-9-27(14-21(17)28)23(30)19-5-4-18(31-3)12-20(19)29-24-7-8-25-29/h4-5,7-8,10-12,17,21,23,30H,6,9,13-14H2,1-3H3.
What are the key properties of [8-(4,6-dimethyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanol?
[8-(4,6-dimethyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanol has a molecular weight of 420.52 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(4,6-dimethyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanol is sourced from PubChem (CID 123822572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).