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

C22H28N4O — CID 56903831

IUPAC(2-ethyl-5-methylpyrazol-3-yl)-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
SMILESCCn1nc(C)cc1C(=O)N1C[C@H](c2ccccc2)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C22H28N4O/c1-3-26-19(13-15(2)23-26)22(27)25-14-18(16-7-5-4-6-8-16)21-20(25)17-9-11-24(21)12-10-17/h4-8,13,17-18,20-21H,3,9-12,14H2,1-2H3/t18-,20-,21-/m1/s1
InChIKeySLFQFJJSZTUDLD-HMXCVIKNSA-N
MW364.49 g/mol
LogP2.91
Rot. Bonds3

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

(2-ethyl-5-methylpyrazol-3-yl)-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone (PubChem CID 56903831) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is (2-ethyl-5-methylpyrazol-3-yl)-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone.

Molecular Properties

Compound Name(2-ethyl-5-methylpyrazol-3-yl)-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
PubChem CID56903831
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name(2-ethyl-5-methylpyrazol-3-yl)-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
SMILESCCn1nc(C)cc1C(=O)N1C[C@H](c2ccccc2)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C22H28N4O/c1-3-26-19(13-15(2)23-26)22(27)25-14-18(16-7-5-4-6-8-16)21-20(25)17-9-11-24(21)12-10-17/h4-8,13,17-18,20-21H,3,9-12,14H2,1-2H3/t18-,20-,21-/m1/s1
InChIKeySLFQFJJSZTUDLD-HMXCVIKNSA-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

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Related Compounds

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TLX agonist 1
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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-5-methylpyrazol-3-yl)-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone?
The IUPAC name of (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) is (2-ethyl-5-methylpyrazol-3-yl)-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone.
What is the SMILES notation for (2-ethyl-5-methylpyrazol-3-yl)-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone?
The canonical SMILES for (2-ethyl-5-methylpyrazol-3-yl)-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone is CCn1nc(C)cc1C(=O)N1C[C@H](c2ccccc2)[C@@H]2[C@H]1C1CCN2CC1.
What is the InChIKey of (2-ethyl-5-methylpyrazol-3-yl)-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone?
The InChIKey is SLFQFJJSZTUDLD-HMXCVIKNSA-N. The full InChI is InChI=1S/C22H28N4O/c1-3-26-19(13-15(2)23-26)22(27)25-14-18(16-7-5-4-6-8-16)21-20(25)17-9-11-24(21)12-10-17/h4-8,13,17-18,20-21H,3,9-12,14H2,1-2H3/t18-,20-,21-/m1/s1.
What are the key properties of (2-ethyl-5-methylpyrazol-3-yl)-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone?
(2-ethyl-5-methylpyrazol-3-yl)-[(2R,3S,6R)-3-phenyl-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 (2-ethyl-5-methylpyrazol-3-yl)-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone is sourced from PubChem (CID 56903831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).