[(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone

C22H25N7O2 — CID 67116975

IUPAC[(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone
SMILESCOc1ccc(-n2nccn2)c(C(=O)N2CC[C@H]3CN(c4nc(C)cc(C)n4)[C@H]3C2)c1
InChIInChI=1S/C22H25N7O2/c1-14-10-15(2)26-22(25-14)28-12-16-6-9-27(13-20(16)28)21(30)18-11-17(31-3)4-5-19(18)29-23-7-8-24-29/h4-5,7-8,10-11,16,20H,6,9,12-13H2,1-3H3/t16-,20-/m0/s1
InChIKeyHNIYDSMNVPLFOY-JXFKEZNVSA-N
MW419.49 g/mol
LogP2.03
Rot. Bonds4

About [(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone

[(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone (PubChem CID 67116975) has the molecular formula C22H25N7O2 and a molecular weight of 419.49 g/mol. Its IUPAC name is [(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone
PubChem CID67116975
Molecular FormulaC22H25N7O2
Molecular Weight419.49 g/mol
Exact Mass419.21
IUPAC Name[(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone
SMILESCOc1ccc(-n2nccn2)c(C(=O)N2CC[C@H]3CN(c4nc(C)cc(C)n4)[C@H]3C2)c1
InChIInChI=1S/C22H25N7O2/c1-14-10-15(2)26-22(25-14)28-12-16-6-9-27(13-20(16)28)21(30)18-11-17(31-3)4-5-19(18)29-23-7-8-24-29/h4-5,7-8,10-11,16,20H,6,9,12-13H2,1-3H3/t16-,20-/m0/s1
InChIKeyHNIYDSMNVPLFOY-JXFKEZNVSA-N
XLogP2.03
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone (CID 67116975) is [(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methoxy-2-(triazol-2-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]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone is COc1ccc(-n2nccn2)c(C(=O)N2CC[C@H]3CN(c4nc(C)cc(C)n4)[C@H]3C2)c1.
What is the InChIKey of [(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is HNIYDSMNVPLFOY-JXFKEZNVSA-N. The full InChI is InChI=1S/C22H25N7O2/c1-14-10-15(2)26-22(25-14)28-12-16-6-9-27(13-20(16)28)21(30)18-11-17(31-3)4-5-19(18)29-23-7-8-24-29/h4-5,7-8,10-11,16,20H,6,9,12-13H2,1-3H3/t16-,20-/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]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone?
[(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 419.49 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 8 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]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 67116975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).