(2R,3R,6R)-5-(1H-imidazol-2-ylmethyl)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

C20H26N4O — CID 56896542

IUPAC(2R,3R,6R)-5-(1H-imidazol-2-ylmethyl)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESCOc1ccccc1[C@@H]1CN(Cc2ncc[nH]2)[C@@H]2C3CCN(CC3)[C@@H]21
InChIInChI=1S/C20H26N4O/c1-25-17-5-3-2-4-15(17)16-12-24(13-18-21-8-9-22-18)19-14-6-10-23(11-7-14)20(16)19/h2-5,8-9,14,16,19-20H,6-7,10-13H2,1H3,(H,21,22)/t16-,19+,20+/m0/s1
InChIKeyVXCOUCBRZNMNFI-PWIZWCRZSA-N
MW338.45 g/mol
LogP2.48
Rot. Bonds4

About (2R,3R,6R)-5-(1H-imidazol-2-ylmethyl)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

(2R,3R,6R)-5-(1H-imidazol-2-ylmethyl)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane (PubChem CID 56896542) has the molecular formula C20H26N4O and a molecular weight of 338.45 g/mol. Its IUPAC name is (2R,3R,6R)-5-(1H-imidazol-2-ylmethyl)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane.

Molecular Properties

Compound Name(2R,3R,6R)-5-(1H-imidazol-2-ylmethyl)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
PubChem CID56896542
Molecular FormulaC20H26N4O
Molecular Weight338.45 g/mol
Exact Mass338.21
IUPAC Name(2R,3R,6R)-5-(1H-imidazol-2-ylmethyl)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESCOc1ccccc1[C@@H]1CN(Cc2ncc[nH]2)[C@@H]2C3CCN(CC3)[C@@H]21
InChIInChI=1S/C20H26N4O/c1-25-17-5-3-2-4-15(17)16-12-24(13-18-21-8-9-22-18)19-14-6-10-23(11-7-14)20(16)19/h2-5,8-9,14,16,19-20H,6-7,10-13H2,1H3,(H,21,22)/t16-,19+,20+/m0/s1
InChIKeyVXCOUCBRZNMNFI-PWIZWCRZSA-N
XLogP2.48
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R,6S)-5-(1H-imidazol-2-ylmethyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133116679
(2S,3R,6S)-3-(2-methoxyphenyl)-5-pyrimidin-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133117077
(2R,3R,6R)-3-(2-methoxyphenyl)-5-methyl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56911529
(2S,3S,4S,7S)-6-[(2-methoxyphenyl)methyl]-3,4-diphenyl-1,6-diazatricyclo[6.2.2.02,7]dodecane
CID 10343107
3-[(2S,3S,6S)-5-[(2-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol
CID 133118658
2-cyclopropyl-1-[(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone
CID 56893305
1-[(3R)-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-4-(2-methoxyphenyl)piperazine
CID 28685153
1-[(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pentan-1-one
CID 56915748
2-[[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1H-imidazole
CID 50953533
3-[(2R,3R,6R)-5-[(2-methoxypyrimidin-5-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol
CID 56893654
(2S,3S,6S)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133119506
2-[[(2S,3S,6S)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-5-methoxypyran-4-one
CID 133132382

Frequently Asked Questions

What is the IUPAC name of (2R,3R,6R)-5-(1H-imidazol-2-ylmethyl)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane?
The IUPAC name of (2R,3R,6R)-5-(1H-imidazol-2-ylmethyl)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane (CID 56896542) is (2R,3R,6R)-5-(1H-imidazol-2-ylmethyl)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane.
What is the SMILES notation for (2R,3R,6R)-5-(1H-imidazol-2-ylmethyl)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane?
The canonical SMILES for (2R,3R,6R)-5-(1H-imidazol-2-ylmethyl)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane is COc1ccccc1[C@@H]1CN(Cc2ncc[nH]2)[C@@H]2C3CCN(CC3)[C@@H]21.
What is the InChIKey of (2R,3R,6R)-5-(1H-imidazol-2-ylmethyl)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane?
The InChIKey is VXCOUCBRZNMNFI-PWIZWCRZSA-N. The full InChI is InChI=1S/C20H26N4O/c1-25-17-5-3-2-4-15(17)16-12-24(13-18-21-8-9-22-18)19-14-6-10-23(11-7-14)20(16)19/h2-5,8-9,14,16,19-20H,6-7,10-13H2,1H3,(H,21,22)/t16-,19+,20+/m0/s1.
What are the key properties of (2R,3R,6R)-5-(1H-imidazol-2-ylmethyl)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane?
(2R,3R,6R)-5-(1H-imidazol-2-ylmethyl)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane has a molecular weight of 338.45 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,6R)-5-(1H-imidazol-2-ylmethyl)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane is sourced from PubChem (CID 56896542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).