[(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-methyl-2-(triazol-1-yl)phenyl]methanone

C22H25N7O — CID 67116624

IUPAC[(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-methyl-2-(triazol-1-yl)phenyl]methanone
SMILESCc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4cccc(C)c4-n4ccnn4)C[C@@H]32)n1
InChIInChI=1S/C22H25N7O/c1-14-5-4-6-18(20(14)29-10-8-23-26-29)21(30)27-9-7-17-12-28(19(17)13-27)22-24-15(2)11-16(3)25-22/h4-6,8,10-11,17,19H,7,9,12-13H2,1-3H3/t17-,19-/m0/s1
InChIKeyRHFCEWQBBZIMDX-HKUYNNGSSA-N
MW403.49 g/mol
LogP2.33
Rot. Bonds3

About [(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-methyl-2-(triazol-1-yl)phenyl]methanone

[(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-methyl-2-(triazol-1-yl)phenyl]methanone (PubChem CID 67116624) has the molecular formula C22H25N7O and a molecular weight of 403.49 g/mol. Its IUPAC name is [(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-methyl-2-(triazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-methyl-2-(triazol-1-yl)phenyl]methanone
PubChem CID67116624
Molecular FormulaC22H25N7O
Molecular Weight403.49 g/mol
Exact Mass403.21
IUPAC Name[(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-methyl-2-(triazol-1-yl)phenyl]methanone
SMILESCc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4cccc(C)c4-n4ccnn4)C[C@@H]32)n1
InChIInChI=1S/C22H25N7O/c1-14-5-4-6-18(20(14)29-10-8-23-26-29)21(30)27-9-7-17-12-28(19(17)13-27)22-24-15(2)11-16(3)25-22/h4-6,8,10-11,17,19H,7,9,12-13H2,1-3H3/t17-,19-/m0/s1
InChIKeyRHFCEWQBBZIMDX-HKUYNNGSSA-N
XLogP2.33
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-methyl-2-(triazol-1-yl)phenyl]methanone with MolForge

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Related Compounds

[(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-fluoro-2-(1,3-oxazol-2-yl)phenyl]methanone
CID 67116931
[(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-fluoro-2-(5-methyl-2-pyridinyl)phenyl]methanone
CID 67117124
[6-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 52919571
[8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-fluoro-2-pyridin-2-ylphenyl)methanone
CID 77283420
[8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(3-propoxy-2-pyridinyl)methanone
CID 77283325
[5-(3-chlorophenyl)-1,3-oxazol-4-yl]-[(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone
CID 67117017
[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
[3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-(3-fluoro-2-pyrazol-1-ylphenyl)methanone
CID 75952592
[(1S,6R)-3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 52915687
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-fluoro-3-methylphenyl)methanone
CID 80718141
[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-methyl-3-(triazol-1-yl)-2-pyridinyl]methanone
CID 70980595
[8-[4-(dimethylamino)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 77283318

Frequently Asked Questions

What is the IUPAC name of [(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-methyl-2-(triazol-1-yl)phenyl]methanone?
The IUPAC name of [(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-methyl-2-(triazol-1-yl)phenyl]methanone (CID 67116624) is [(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-methyl-2-(triazol-1-yl)phenyl]methanone.
What is the SMILES notation for [(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-methyl-2-(triazol-1-yl)phenyl]methanone?
The canonical SMILES for [(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-methyl-2-(triazol-1-yl)phenyl]methanone is Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4cccc(C)c4-n4ccnn4)C[C@@H]32)n1.
What is the InChIKey of [(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-methyl-2-(triazol-1-yl)phenyl]methanone?
The InChIKey is RHFCEWQBBZIMDX-HKUYNNGSSA-N. The full InChI is InChI=1S/C22H25N7O/c1-14-5-4-6-18(20(14)29-10-8-23-26-29)21(30)27-9-7-17-12-28(19(17)13-27)22-24-15(2)11-16(3)25-22/h4-6,8,10-11,17,19H,7,9,12-13H2,1-3H3/t17-,19-/m0/s1.
What are the key properties of [(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-methyl-2-(triazol-1-yl)phenyl]methanone?
[(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-methyl-2-(triazol-1-yl)phenyl]methanone has a molecular weight of 403.49 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-methyl-2-(triazol-1-yl)phenyl]methanone is sourced from PubChem (CID 67116624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).