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

C21H26N4O2 — CID 56893654

IUPAC3-[(2R,3R,6R)-5-[(2-methoxypyrimidin-5-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol
SMILESCOc1ncc(CN2C[C@@H](c3cccc(O)c3)[C@@H]3[C@H]2C2CCN3CC2)cn1
InChIInChI=1S/C21H26N4O2/c1-27-21-22-10-14(11-23-21)12-25-13-18(16-3-2-4-17(26)9-16)20-19(25)15-5-7-24(20)8-6-15/h2-4,9-11,15,18-20,26H,5-8,12-13H2,1H3/t18-,19+,20+/m0/s1
InChIKeyKCLZYVNAYPOYTP-XUVXKRRUSA-N
MW366.46 g/mol
LogP2.25
Rot. Bonds4

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

3-[(2R,3R,6R)-5-[(2-methoxypyrimidin-5-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol (PubChem CID 56893654) has the molecular formula C21H26N4O2 and a molecular weight of 366.46 g/mol. Its IUPAC name is 3-[(2R,3R,6R)-5-[(2-methoxypyrimidin-5-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol.

Molecular Properties

Compound Name3-[(2R,3R,6R)-5-[(2-methoxypyrimidin-5-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol
PubChem CID56893654
Molecular FormulaC21H26N4O2
Molecular Weight366.46 g/mol
Exact Mass366.21
IUPAC Name3-[(2R,3R,6R)-5-[(2-methoxypyrimidin-5-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol
SMILESCOc1ncc(CN2C[C@@H](c3cccc(O)c3)[C@@H]3[C@H]2C2CCN3CC2)cn1
InChIInChI=1S/C21H26N4O2/c1-27-21-22-10-14(11-23-21)12-25-13-18(16-3-2-4-17(26)9-16)20-19(25)15-5-7-24(20)8-6-15/h2-4,9-11,15,18-20,26H,5-8,12-13H2,1H3/t18-,19+,20+/m0/s1
InChIKeyKCLZYVNAYPOYTP-XUVXKRRUSA-N
XLogP2.25
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-[(2-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol
CID 133118658
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-[(2S,3S,6S)-5-[(2-fluoro-5-methylphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol
CID 133116522
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
5-[[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-N-propylpyrimidin-2-amine
CID 56866142
(2R,3S,6R)-5-benzyl-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56865189
(2S,3S,6S)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133119506
1-[(2S,3S,6S)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-methoxypropan-1-one
CID 133138461
2-[(2S,3R,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]acetic acid
CID 133119550
2-[[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzonitrile
CID 56887470

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R,6R)-5-[(2-methoxypyrimidin-5-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol?
The IUPAC name of 3-[(2R,3R,6R)-5-[(2-methoxypyrimidin-5-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol (CID 56893654) is 3-[(2R,3R,6R)-5-[(2-methoxypyrimidin-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-[(2-methoxypyrimidin-5-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol?
The canonical SMILES for 3-[(2R,3R,6R)-5-[(2-methoxypyrimidin-5-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol is COc1ncc(CN2C[C@@H](c3cccc(O)c3)[C@@H]3[C@H]2C2CCN3CC2)cn1.
What is the InChIKey of 3-[(2R,3R,6R)-5-[(2-methoxypyrimidin-5-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol?
The InChIKey is KCLZYVNAYPOYTP-XUVXKRRUSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-27-21-22-10-14(11-23-21)12-25-13-18(16-3-2-4-17(26)9-16)20-19(25)15-5-7-24(20)8-6-15/h2-4,9-11,15,18-20,26H,5-8,12-13H2,1H3/t18-,19+,20+/m0/s1.
What are the key properties of 3-[(2R,3R,6R)-5-[(2-methoxypyrimidin-5-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol?
3-[(2R,3R,6R)-5-[(2-methoxypyrimidin-5-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol has a molecular weight of 366.46 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R,6R)-5-[(2-methoxypyrimidin-5-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol is sourced from PubChem (CID 56893654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).