3-[(2R,3R,6R)-5-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

C23H32N4O — CID 72908550

IUPAC3-[(2R,3R,6R)-5-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol
SMILESCC(C)Cc1cc(CN2C[C@@H](c3cccc(O)c3)[C@@H]3[C@H]2C2CCN3CC2)[nH]n1
InChIInChI=1S/C23H32N4O/c1-15(2)10-18-12-19(25-24-18)13-27-14-21(17-4-3-5-20(28)11-17)23-22(27)16-6-8-26(23)9-7-16/h3-5,11-12,15-16,21-23,28H,6-10,13-14H2,1-2H3,(H,24,25)/t21-,22+,23+/m0/s1
InChIKeyDHRVVOWIMCBWQG-YTFSRNRJSA-N
MW380.54 g/mol
LogP3.38
Rot. Bonds5

About 3-[(2R,3R,6R)-5-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

3-[(2R,3R,6R)-5-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol (PubChem CID 72908550) has the molecular formula C23H32N4O and a molecular weight of 380.54 g/mol. Its IUPAC name is 3-[(2R,3R,6R)-5-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol.

Molecular Properties

Compound Name3-[(2R,3R,6R)-5-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol
PubChem CID72908550
Molecular FormulaC23H32N4O
Molecular Weight380.54 g/mol
Exact Mass380.26
IUPAC Name3-[(2R,3R,6R)-5-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol
SMILESCC(C)Cc1cc(CN2C[C@@H](c3cccc(O)c3)[C@@H]3[C@H]2C2CCN3CC2)[nH]n1
InChIInChI=1S/C23H32N4O/c1-15(2)10-18-12-19(25-24-18)13-27-14-21(17-4-3-5-20(28)11-17)23-22(27)16-6-8-26(23)9-7-16/h3-5,11-12,15-16,21-23,28H,6-10,13-14H2,1-2H3,(H,24,25)/t21-,22+,23+/m0/s1
InChIKeyDHRVVOWIMCBWQG-YTFSRNRJSA-N
XLogP3.38
TPSA55.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2S,3S,6S)-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol
CID 133113548
3-[(2R,3R,6R)-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol
CID 72928311
3-[(2S,3S,6S)-5-[(1-methylimidazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol
CID 133122999
3-[(2R,3R,6R)-5-[(2-methoxypyrimidin-5-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol
CID 56893654
3-[(2S,3S,6S)-5-[(2-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol
CID 133118658
3-[(2S,3S,6S)-5-[(2-fluoro-5-methylphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol
CID 133116522
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,3S,6R)-5-benzyl-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56865189
[(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
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
(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
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

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R,6R)-5-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol?
The IUPAC name of 3-[(2R,3R,6R)-5-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol (CID 72908550) is 3-[(2R,3R,6R)-5-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol.
What is the SMILES notation for 3-[(2R,3R,6R)-5-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol?
The canonical SMILES for 3-[(2R,3R,6R)-5-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol is CC(C)Cc1cc(CN2C[C@@H](c3cccc(O)c3)[C@@H]3[C@H]2C2CCN3CC2)[nH]n1.
What is the InChIKey of 3-[(2R,3R,6R)-5-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol?
The InChIKey is DHRVVOWIMCBWQG-YTFSRNRJSA-N. The full InChI is InChI=1S/C23H32N4O/c1-15(2)10-18-12-19(25-24-18)13-27-14-21(17-4-3-5-20(28)11-17)23-22(27)16-6-8-26(23)9-7-16/h3-5,11-12,15-16,21-23,28H,6-10,13-14H2,1-2H3,(H,24,25)/t21-,22+,23+/m0/s1.
What are the key properties of 3-[(2R,3R,6R)-5-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol?
3-[(2R,3R,6R)-5-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol has a molecular weight of 380.54 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R,6R)-5-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol is sourced from PubChem (CID 72908550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).