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

C22H28N4O — CID 56888688

IUPAC(2,5-dimethylpyrazol-3-yl)-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
SMILESCc1ccc([C@H]2CN(C(=O)c3cc(C)nn3C)[C@@H]3C4CCN(CC4)[C@H]23)cc1
InChIInChI=1S/C22H28N4O/c1-14-4-6-16(7-5-14)18-13-26(22(27)19-12-15(2)23-24(19)3)20-17-8-10-25(11-9-17)21(18)20/h4-7,12,17-18,20-21H,8-11,13H2,1-3H3/t18-,20-,21-/m1/s1
InChIKeyRSHVTVMSBXRNQE-HMXCVIKNSA-N
MW364.49 g/mol
LogP2.74
Rot. Bonds2

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

(2,5-dimethylpyrazol-3-yl)-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone (PubChem CID 56888688) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is (2,5-dimethylpyrazol-3-yl)-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone.

Molecular Properties

Compound Name(2,5-dimethylpyrazol-3-yl)-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
PubChem CID56888688
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name(2,5-dimethylpyrazol-3-yl)-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
SMILESCc1ccc([C@H]2CN(C(=O)c3cc(C)nn3C)[C@@H]3C4CCN(CC4)[C@H]23)cc1
InChIInChI=1S/C22H28N4O/c1-14-4-6-16(7-5-14)18-13-26(22(27)19-12-15(2)23-24(19)3)20-17-8-10-25(11-9-17)21(18)20/h4-7,12,17-18,20-21H,8-11,13H2,1-3H3/t18-,20-,21-/m1/s1
InChIKeyRSHVTVMSBXRNQE-HMXCVIKNSA-N
XLogP2.74
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

(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-methyl-3-propan-2-ylpyrazol-5-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 133120663
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
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
(3-hydroxyphenyl)-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 56893424
(1-ethylpyrazol-3-yl)-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 72847447
(2-amino-4-pyridinyl)-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 56915781
(2-amino-4-pyridinyl)-[(2S,3R,6S)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 133123055
(2-amino-4-pyridinyl)-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 56883230
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
1-[(2S,3S,6S)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
CID 133122495

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylpyrazol-3-yl)-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone?
The IUPAC name of (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) is (2,5-dimethylpyrazol-3-yl)-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone.
What is the SMILES notation for (2,5-dimethylpyrazol-3-yl)-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone?
The canonical SMILES for (2,5-dimethylpyrazol-3-yl)-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone is Cc1ccc([C@H]2CN(C(=O)c3cc(C)nn3C)[C@@H]3C4CCN(CC4)[C@H]23)cc1.
What is the InChIKey of (2,5-dimethylpyrazol-3-yl)-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone?
The InChIKey is RSHVTVMSBXRNQE-HMXCVIKNSA-N. The full InChI is InChI=1S/C22H28N4O/c1-14-4-6-16(7-5-14)18-13-26(22(27)19-12-15(2)23-24(19)3)20-17-8-10-25(11-9-17)21(18)20/h4-7,12,17-18,20-21H,8-11,13H2,1-3H3/t18-,20-,21-/m1/s1.
What are the key properties of (2,5-dimethylpyrazol-3-yl)-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone?
(2,5-dimethylpyrazol-3-yl)-[(2R,3S,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 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylpyrazol-3-yl)-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone is sourced from PubChem (CID 56888688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).