3-[(2S,3S,6S)-5-[(1-methylimidazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

C20H26N4O — CID 133122999

IUPAC3-[(2S,3S,6S)-5-[(1-methylimidazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol
SMILESCn1ccnc1CN1C[C@H](c2cccc(O)c2)[C@H]2[C@@H]1C1CCN2CC1
InChIInChI=1S/C20H26N4O/c1-22-10-7-21-18(22)13-24-12-17(15-3-2-4-16(25)11-15)20-19(24)14-5-8-23(20)9-6-14/h2-4,7,10-11,14,17,19-20,25H,5-6,8-9,12-13H2,1H3/t17-,19+,20+/m1/s1
InChIKeyXHTQVDVBZXCTSN-HOJAQTOUSA-N
MW338.45 g/mol
LogP2.19
Rot. Bonds3

About 3-[(2S,3S,6S)-5-[(1-methylimidazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

3-[(2S,3S,6S)-5-[(1-methylimidazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol (PubChem CID 133122999) has the molecular formula C20H26N4O and a molecular weight of 338.45 g/mol. Its IUPAC name is 3-[(2S,3S,6S)-5-[(1-methylimidazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol.

Molecular Properties

Compound Name3-[(2S,3S,6S)-5-[(1-methylimidazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol
PubChem CID133122999
Molecular FormulaC20H26N4O
Molecular Weight338.45 g/mol
Exact Mass338.21
IUPAC Name3-[(2S,3S,6S)-5-[(1-methylimidazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol
SMILESCn1ccnc1CN1C[C@H](c2cccc(O)c2)[C@H]2[C@@H]1C1CCN2CC1
InChIInChI=1S/C20H26N4O/c1-22-10-7-21-18(22)13-24-12-17(15-3-2-4-16(25)11-15)20-19(24)14-5-8-23(20)9-6-14/h2-4,7,10-11,14,17,19-20,25H,5-6,8-9,12-13H2,1H3/t17-,19+,20+/m1/s1
InChIKeyXHTQVDVBZXCTSN-HOJAQTOUSA-N
XLogP2.19
TPSA44.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-[(1-methylimidazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133122620
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
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-[(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
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
[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(6-methyl-3-pyridinyl)methanone
CID 72843876
(2R,3R,6R)-3-(3-methoxyphenyl)-5-(3-pyrazol-1-ylpropyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56895087
(2R,3S,6R)-3-(3-methoxyphenyl)-5-(3-pyrazol-1-ylpropyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56887413

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S,6S)-5-[(1-methylimidazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol?
The IUPAC name of 3-[(2S,3S,6S)-5-[(1-methylimidazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol (CID 133122999) is 3-[(2S,3S,6S)-5-[(1-methylimidazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol.
What is the SMILES notation for 3-[(2S,3S,6S)-5-[(1-methylimidazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol?
The canonical SMILES for 3-[(2S,3S,6S)-5-[(1-methylimidazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol is Cn1ccnc1CN1C[C@H](c2cccc(O)c2)[C@H]2[C@@H]1C1CCN2CC1.
What is the InChIKey of 3-[(2S,3S,6S)-5-[(1-methylimidazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol?
The InChIKey is XHTQVDVBZXCTSN-HOJAQTOUSA-N. The full InChI is InChI=1S/C20H26N4O/c1-22-10-7-21-18(22)13-24-12-17(15-3-2-4-16(25)11-15)20-19(24)14-5-8-23(20)9-6-14/h2-4,7,10-11,14,17,19-20,25H,5-6,8-9,12-13H2,1H3/t17-,19+,20+/m1/s1.
What are the key properties of 3-[(2S,3S,6S)-5-[(1-methylimidazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol?
3-[(2S,3S,6S)-5-[(1-methylimidazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol has a molecular weight of 338.45 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S,6S)-5-[(1-methylimidazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol is sourced from PubChem (CID 133122999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).