[(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

C23H28N8O2 — CID 52915577

IUPAC[(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
SMILESCOc1ccc(-n2nccn2)c(C(=O)N2C[C@H]3CCN(c4cc(C)nc(N(C)C)n4)C[C@H]32)c1
InChIInChI=1S/C23H28N8O2/c1-15-11-21(27-23(26-15)28(2)3)29-10-7-16-13-30(20(16)14-29)22(32)18-12-17(33-4)5-6-19(18)31-24-8-9-25-31/h5-6,8-9,11-12,16,20H,7,10,13-14H2,1-4H3/t16-,20-/m1/s1
InChIKeyXYDFOQGVMNVZED-OXQOHEQNSA-N
MW448.53 g/mol
LogP1.79
Rot. Bonds5

About [(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

[(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 (PubChem CID 52915577) has the molecular formula C23H28N8O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID52915577
Molecular FormulaC23H28N8O2
Molecular Weight448.53 g/mol
Exact Mass448.23
IUPAC Name[(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
SMILESCOc1ccc(-n2nccn2)c(C(=O)N2C[C@H]3CCN(c4cc(C)nc(N(C)C)n4)C[C@H]32)c1
InChIInChI=1S/C23H28N8O2/c1-15-11-21(27-23(26-15)28(2)3)29-10-7-16-13-30(20(16)14-29)22(32)18-12-17(33-4)5-6-19(18)31-24-8-9-25-31/h5-6,8-9,11-12,16,20H,7,10,13-14H2,1-4H3/t16-,20-/m1/s1
InChIKeyXYDFOQGVMNVZED-OXQOHEQNSA-N
XLogP1.79
TPSA92.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [(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 with MolForge

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Related Compounds

[(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-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 52915687
[(4aR,7aR)-6-(4,6-dimethylpyrimidin-2-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 165124193
[5-fluoro-2-(triazol-2-yl)phenyl]-[(1S,6R)-3-[6-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-8-yl]methanone
CID 52915685
[5-methoxy-2-(triazol-2-yl)phenyl]-[8-(4-methyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone
CID 77283417
[2-fluoro-6-(triazol-2-yl)phenyl]-[3-(4,5,6-trimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]methanone
CID 75952601
[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
[(1R,6S)-3-[5-(3-fluorophenyl)-4-methyl-1,3-thiazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 57389211
[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)-3-(5-fluoro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone
CID 67983922
[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone
CID 118127697

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc(-n2nccn2)c(C(=O)N2C[C@H]3CCN(c4cc(C)nc(N(C)C)n4)C[C@H]32)c1.
What is the InChIKey of [(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?
The InChIKey is XYDFOQGVMNVZED-OXQOHEQNSA-N. The full InChI is InChI=1S/C23H28N8O2/c1-15-11-21(27-23(26-15)28(2)3)29-10-7-16-13-30(20(16)14-29)22(32)18-12-17(33-4)5-6-19(18)31-24-8-9-25-31/h5-6,8-9,11-12,16,20H,7,10,13-14H2,1-4H3/t16-,20-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 448.53 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 52915577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).