[5-methoxy-2-(triazol-2-yl)phenyl]-[8-(4-methyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone

C22H24N6O2 — CID 77283417

IUPAC[5-methoxy-2-(triazol-2-yl)phenyl]-[8-(4-methyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone
SMILESCOc1ccc(-n2nccn2)c(C(=O)N2CCC3CN(c4cc(C)ccn4)C3C2)c1
InChIInChI=1S/C22H24N6O2/c1-15-5-7-23-21(11-15)27-13-16-6-10-26(14-20(16)27)22(29)18-12-17(30-2)3-4-19(18)28-24-8-9-25-28/h3-5,7-9,11-12,16,20H,6,10,13-14H2,1-2H3
InChIKeyRQDUWBHQTQOSSQ-UHFFFAOYSA-N
MW404.47 g/mol
LogP2.33
Rot. Bonds4

About [5-methoxy-2-(triazol-2-yl)phenyl]-[8-(4-methyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone

[5-methoxy-2-(triazol-2-yl)phenyl]-[8-(4-methyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone (PubChem CID 77283417) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is [5-methoxy-2-(triazol-2-yl)phenyl]-[8-(4-methyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone.

Molecular Properties

Compound Name[5-methoxy-2-(triazol-2-yl)phenyl]-[8-(4-methyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone
PubChem CID77283417
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Name[5-methoxy-2-(triazol-2-yl)phenyl]-[8-(4-methyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone
SMILESCOc1ccc(-n2nccn2)c(C(=O)N2CCC3CN(c4cc(C)ccn4)C3C2)c1
InChIInChI=1S/C22H24N6O2/c1-15-5-7-23-21(11-15)27-13-16-6-10-26(14-20(16)27)22(29)18-12-17(30-2)3-4-19(18)28-24-8-9-25-28/h3-5,7-9,11-12,16,20H,6,10,13-14H2,1-2H3
InChIKeyRQDUWBHQTQOSSQ-UHFFFAOYSA-N
XLogP2.33
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [5-methoxy-2-(triazol-2-yl)phenyl]-[8-(4-methyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone with MolForge

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Related Compounds

[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)-8-(1,3-benzothiazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 57405475
[(1S,6S)-8-[4-methyl-5-(3-methylphenyl)-1,3-thiazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 67983049
[(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
[8-[4-(dimethylamino)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 77283318
[4-fluoro-2-(triazol-2-yl)phenyl]-[8-(6-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone
CID 75954312
[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
[(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
[(1R,6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;hydrochloride
CID 67982219
[5-(3-methoxy-6-methylpyrazin-2-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone
CID 178180963
[(3aR,7aR)-1-(3,6-dimethylpyrazin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 140857031

Frequently Asked Questions

What is the IUPAC name of [5-methoxy-2-(triazol-2-yl)phenyl]-[8-(4-methyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone?
The IUPAC name of [5-methoxy-2-(triazol-2-yl)phenyl]-[8-(4-methyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone (CID 77283417) is [5-methoxy-2-(triazol-2-yl)phenyl]-[8-(4-methyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone.
What is the SMILES notation for [5-methoxy-2-(triazol-2-yl)phenyl]-[8-(4-methyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone?
The canonical SMILES for [5-methoxy-2-(triazol-2-yl)phenyl]-[8-(4-methyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone is COc1ccc(-n2nccn2)c(C(=O)N2CCC3CN(c4cc(C)ccn4)C3C2)c1.
What is the InChIKey of [5-methoxy-2-(triazol-2-yl)phenyl]-[8-(4-methyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone?
The InChIKey is RQDUWBHQTQOSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-15-5-7-23-21(11-15)27-13-16-6-10-26(14-20(16)27)22(29)18-12-17(30-2)3-4-19(18)28-24-8-9-25-28/h3-5,7-9,11-12,16,20H,6,10,13-14H2,1-2H3.
What are the key properties of [5-methoxy-2-(triazol-2-yl)phenyl]-[8-(4-methyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone?
[5-methoxy-2-(triazol-2-yl)phenyl]-[8-(4-methyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone has a molecular weight of 404.47 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methoxy-2-(triazol-2-yl)phenyl]-[8-(4-methyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone is sourced from PubChem (CID 77283417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).