(2R,3S,6R)-5-[(5-methyl-1H-imidazol-4-yl)methyl]-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

C21H28N4 — CID 56891365

IUPAC(2R,3S,6R)-5-[(5-methyl-1H-imidazol-4-yl)methyl]-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESCc1ccc([C@H]2CN(Cc3nc[nH]c3C)[C@@H]3C4CCN(CC4)[C@H]23)cc1
InChIInChI=1S/C21H28N4/c1-14-3-5-16(6-4-14)18-11-25(12-19-15(2)22-13-23-19)20-17-7-9-24(10-8-17)21(18)20/h3-6,13,17-18,20-21H,7-12H2,1-2H3,(H,22,23)/t18-,20-,21-/m1/s1
InChIKeyDEYGMLJASBMKNA-HMXCVIKNSA-N
MW336.48 g/mol
LogP3.09
Rot. Bonds3

About (2R,3S,6R)-5-[(5-methyl-1H-imidazol-4-yl)methyl]-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

(2R,3S,6R)-5-[(5-methyl-1H-imidazol-4-yl)methyl]-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane (PubChem CID 56891365) has the molecular formula C21H28N4 and a molecular weight of 336.48 g/mol. Its IUPAC name is (2R,3S,6R)-5-[(5-methyl-1H-imidazol-4-yl)methyl]-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane.

Molecular Properties

Compound Name(2R,3S,6R)-5-[(5-methyl-1H-imidazol-4-yl)methyl]-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
PubChem CID56891365
Molecular FormulaC21H28N4
Molecular Weight336.48 g/mol
Exact Mass336.23
IUPAC Name(2R,3S,6R)-5-[(5-methyl-1H-imidazol-4-yl)methyl]-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESCc1ccc([C@H]2CN(Cc3nc[nH]c3C)[C@@H]3C4CCN(CC4)[C@H]23)cc1
InChIInChI=1S/C21H28N4/c1-14-3-5-16(6-4-14)18-11-25(12-19-15(2)22-13-23-19)20-17-7-9-24(10-8-17)21(18)20/h3-6,13,17-18,20-21H,7-12H2,1-2H3,(H,22,23)/t18-,20-,21-/m1/s1
InChIKeyDEYGMLJASBMKNA-HMXCVIKNSA-N
XLogP3.09
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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
(2R,3R,6R)-3-(4-methylphenyl)-5-(pyridin-2-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56901549
(2S,3R,6S)-3-(4-methylphenyl)-5-(pyridin-3-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133109798
3-[[(2R,3S,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]pyridin-2-amine
CID 56915368
(2S,3S,6S)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133119506
(2R,3S,6R)-5-benzyl-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56865189
(2S,3S,6S)-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133137625
(2S,3S,6S)-5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133114233
4-ethyl-2-methyl-5-[[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-1,3-thiazole
CID 56905459
4-ethyl-2-methyl-5-[[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-1,3-thiazole
CID 56885992
(2S,3S,6S)-3-(4-methoxyphenyl)-5-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133125344
5-[[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-4-methylthiadiazole
CID 56887987

Frequently Asked Questions

What is the IUPAC name of (2R,3S,6R)-5-[(5-methyl-1H-imidazol-4-yl)methyl]-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane?
The IUPAC name of (2R,3S,6R)-5-[(5-methyl-1H-imidazol-4-yl)methyl]-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane (CID 56891365) is (2R,3S,6R)-5-[(5-methyl-1H-imidazol-4-yl)methyl]-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane.
What is the SMILES notation for (2R,3S,6R)-5-[(5-methyl-1H-imidazol-4-yl)methyl]-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane?
The canonical SMILES for (2R,3S,6R)-5-[(5-methyl-1H-imidazol-4-yl)methyl]-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane is Cc1ccc([C@H]2CN(Cc3nc[nH]c3C)[C@@H]3C4CCN(CC4)[C@H]23)cc1.
What is the InChIKey of (2R,3S,6R)-5-[(5-methyl-1H-imidazol-4-yl)methyl]-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane?
The InChIKey is DEYGMLJASBMKNA-HMXCVIKNSA-N. The full InChI is InChI=1S/C21H28N4/c1-14-3-5-16(6-4-14)18-11-25(12-19-15(2)22-13-23-19)20-17-7-9-24(10-8-17)21(18)20/h3-6,13,17-18,20-21H,7-12H2,1-2H3,(H,22,23)/t18-,20-,21-/m1/s1.
What are the key properties of (2R,3S,6R)-5-[(5-methyl-1H-imidazol-4-yl)methyl]-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane?
(2R,3S,6R)-5-[(5-methyl-1H-imidazol-4-yl)methyl]-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane has a molecular weight of 336.48 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6R)-5-[(5-methyl-1H-imidazol-4-yl)methyl]-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane is sourced from PubChem (CID 56891365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).