(1-ethyl-5-methylpyrazol-4-yl)-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone

C22H28N4O2 — CID 72924902

IUPAC(1-ethyl-5-methylpyrazol-4-yl)-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
SMILESCCn1ncc(C(=O)N2C[C@@H](c3cccc(O)c3)[C@@H]3[C@H]2C2CCN3CC2)c1C
InChIInChI=1S/C22H28N4O2/c1-3-26-14(2)18(12-23-26)22(28)25-13-19(16-5-4-6-17(27)11-16)21-20(25)15-7-9-24(21)10-8-15/h4-6,11-12,15,19-21,27H,3,7-10,13H2,1-2H3/t19-,20+,21+/m0/s1
InChIKeyOCJHOVVQJQTMNU-PWRODBHTSA-N
MW380.49 g/mol
LogP2.62
Rot. Bonds3

About (1-ethyl-5-methylpyrazol-4-yl)-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone

(1-ethyl-5-methylpyrazol-4-yl)-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone (PubChem CID 72924902) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is (1-ethyl-5-methylpyrazol-4-yl)-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone.

Molecular Properties

Compound Name(1-ethyl-5-methylpyrazol-4-yl)-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
PubChem CID72924902
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name(1-ethyl-5-methylpyrazol-4-yl)-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
SMILESCCn1ncc(C(=O)N2C[C@@H](c3cccc(O)c3)[C@@H]3[C@H]2C2CCN3CC2)c1C
InChIInChI=1S/C22H28N4O2/c1-3-26-14(2)18(12-23-26)22(28)25-13-19(16-5-4-6-17(27)11-16)21-20(25)15-7-9-24(21)10-8-15/h4-6,11-12,15,19-21,27H,3,7-10,13H2,1-2H3/t19-,20+,21+/m0/s1
InChIKeyOCJHOVVQJQTMNU-PWRODBHTSA-N
XLogP2.62
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(6-methyl-3-pyridinyl)methanone
CID 72843876
5-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidin-6-one
CID 56883086
(2,6-dimethylpyrimidin-4-yl)-[(2S,3S,6S)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 133114345
[(2S,3S,6S)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-propan-2-ylpyrazol-4-yl)methanone
CID 133115018
3-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyridin-2-one
CID 56909199
3-ethylsulfanyl-1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
CID 72932535
3-ethylsulfanyl-1-[(2S,3S,6S)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
CID 133122706
2-(3,5-dimethylpyrazol-1-yl)-1-[(2S,3S,6S)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone
CID 133129172
5-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidine-2,4-dione
CID 72892513
(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
1-[(2S,3S,6S)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-methoxypropan-1-one
CID 133138461
[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(4-methoxy-3-methylphenyl)methanone
CID 72839059

Frequently Asked Questions

What is the IUPAC name of (1-ethyl-5-methylpyrazol-4-yl)-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone?
The IUPAC name of (1-ethyl-5-methylpyrazol-4-yl)-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone (CID 72924902) is (1-ethyl-5-methylpyrazol-4-yl)-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone.
What is the SMILES notation for (1-ethyl-5-methylpyrazol-4-yl)-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone?
The canonical SMILES for (1-ethyl-5-methylpyrazol-4-yl)-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone is CCn1ncc(C(=O)N2C[C@@H](c3cccc(O)c3)[C@@H]3[C@H]2C2CCN3CC2)c1C.
What is the InChIKey of (1-ethyl-5-methylpyrazol-4-yl)-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone?
The InChIKey is OCJHOVVQJQTMNU-PWRODBHTSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-3-26-14(2)18(12-23-26)22(28)25-13-19(16-5-4-6-17(27)11-16)21-20(25)15-7-9-24(21)10-8-15/h4-6,11-12,15,19-21,27H,3,7-10,13H2,1-2H3/t19-,20+,21+/m0/s1.
What are the key properties of (1-ethyl-5-methylpyrazol-4-yl)-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone?
(1-ethyl-5-methylpyrazol-4-yl)-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone has a molecular weight of 380.49 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-5-methylpyrazol-4-yl)-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone is sourced from PubChem (CID 72924902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).