(1-ethylpyrazol-3-yl)-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone

C22H28N4O — CID 72847447

IUPAC(1-ethylpyrazol-3-yl)-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
SMILESCCn1ccc(C(=O)N2C[C@@H](c3ccc(C)cc3)[C@@H]3[C@H]2C2CCN3CC2)n1
InChIInChI=1S/C22H28N4O/c1-3-25-13-10-19(23-25)22(27)26-14-18(16-6-4-15(2)5-7-16)21-20(26)17-8-11-24(21)12-9-17/h4-7,10,13,17-18,20-21H,3,8-9,11-12,14H2,1-2H3/t18-,20+,21+/m0/s1
InChIKeyDICIEYMKBCIMAB-CEWLAPEOSA-N
MW364.49 g/mol
LogP2.91
Rot. Bonds3

About (1-ethylpyrazol-3-yl)-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone

(1-ethylpyrazol-3-yl)-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone (PubChem CID 72847447) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is (1-ethylpyrazol-3-yl)-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone.

Molecular Properties

Compound Name(1-ethylpyrazol-3-yl)-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
PubChem CID72847447
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name(1-ethylpyrazol-3-yl)-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
SMILESCCn1ccc(C(=O)N2C[C@@H](c3ccc(C)cc3)[C@@H]3[C@H]2C2CCN3CC2)n1
InChIInChI=1S/C22H28N4O/c1-3-25-13-10-19(23-25)22(27)26-14-18(16-6-4-15(2)5-7-16)21-20(26)17-8-11-24(21)12-9-17/h4-7,10,13,17-18,20-21H,3,8-9,11-12,14H2,1-2H3/t18-,20+,21+/m0/s1
InChIKeyDICIEYMKBCIMAB-CEWLAPEOSA-N
XLogP2.91
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1-ethylpyrazol-3-yl)-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone with MolForge

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

Launch Full Analysis

Related Compounds

[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-ethylpyrazol-3-yl)methanone
CID 72890983
(2,5-dimethylpyrazol-3-yl)-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 56888688
[4-(hydroxymethyl)phenyl]-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 72936779
2-ethoxy-1-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone
CID 56894191
furan-3-yl-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 72878740
[(2S,3R,6S)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(3-methyl-2-pyridinyl)methanone
CID 133123287
3-ethoxy-1-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
CID 56899340
1-methyl-3-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]pyridin-2-one
CID 56893958
[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-methylpyrazol-3-yl)methanone
CID 72932008
(3-hydroxyphenyl)-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 56893424
1-methyl-5-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]pyridin-2-one
CID 72914177
(2-ethyl-5-methylpyrazol-3-yl)-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 56903831

Frequently Asked Questions

What is the IUPAC name of (1-ethylpyrazol-3-yl)-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone?
The IUPAC name of (1-ethylpyrazol-3-yl)-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone (CID 72847447) is (1-ethylpyrazol-3-yl)-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone.
What is the SMILES notation for (1-ethylpyrazol-3-yl)-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone?
The canonical SMILES for (1-ethylpyrazol-3-yl)-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone is CCn1ccc(C(=O)N2C[C@@H](c3ccc(C)cc3)[C@@H]3[C@H]2C2CCN3CC2)n1.
What is the InChIKey of (1-ethylpyrazol-3-yl)-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone?
The InChIKey is DICIEYMKBCIMAB-CEWLAPEOSA-N. The full InChI is InChI=1S/C22H28N4O/c1-3-25-13-10-19(23-25)22(27)26-14-18(16-6-4-15(2)5-7-16)21-20(26)17-8-11-24(21)12-9-17/h4-7,10,13,17-18,20-21H,3,8-9,11-12,14H2,1-2H3/t18-,20+,21+/m0/s1.
What are the key properties of (1-ethylpyrazol-3-yl)-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone?
(1-ethylpyrazol-3-yl)-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone has a molecular weight of 364.49 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylpyrazol-3-yl)-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone is sourced from PubChem (CID 72847447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).