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

C20H26N4 — CID 133116679

IUPAC(2S,3R,6S)-5-(1H-imidazol-2-ylmethyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESCc1ccc([C@@H]2CN(Cc3ncc[nH]3)[C@H]3C4CCN(CC4)[C@@H]23)cc1
InChIInChI=1S/C20H26N4/c1-14-2-4-15(5-3-14)17-12-24(13-18-21-8-9-22-18)19-16-6-10-23(11-7-16)20(17)19/h2-5,8-9,16-17,19-20H,6-7,10-13H2,1H3,(H,21,22)/t17-,19-,20-/m0/s1
InChIKeyVIEPVEJJDFLVEI-IHPCNDPISA-N
MW322.46 g/mol
LogP2.78
Rot. Bonds3

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

(2S,3R,6S)-5-(1H-imidazol-2-ylmethyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane (PubChem CID 133116679) has the molecular formula C20H26N4 and a molecular weight of 322.46 g/mol. Its IUPAC name is (2S,3R,6S)-5-(1H-imidazol-2-ylmethyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane.

Molecular Properties

Compound Name(2S,3R,6S)-5-(1H-imidazol-2-ylmethyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
PubChem CID133116679
Molecular FormulaC20H26N4
Molecular Weight322.46 g/mol
Exact Mass322.22
IUPAC Name(2S,3R,6S)-5-(1H-imidazol-2-ylmethyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESCc1ccc([C@@H]2CN(Cc3ncc[nH]3)[C@H]3C4CCN(CC4)[C@@H]23)cc1
InChIInChI=1S/C20H26N4/c1-14-2-4-15(5-3-14)17-12-24(13-18-21-8-9-22-18)19-16-6-10-23(11-7-16)20(17)19/h2-5,8-9,16-17,19-20H,6-7,10-13H2,1H3,(H,21,22)/t17-,19-,20-/m0/s1
InChIKeyVIEPVEJJDFLVEI-IHPCNDPISA-N
XLogP2.78
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,6S)-5-(1H-imidazol-2-ylmethyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane?
The IUPAC name of (2S,3R,6S)-5-(1H-imidazol-2-ylmethyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane (CID 133116679) is (2S,3R,6S)-5-(1H-imidazol-2-ylmethyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane.
What is the SMILES notation for (2S,3R,6S)-5-(1H-imidazol-2-ylmethyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane?
The canonical SMILES for (2S,3R,6S)-5-(1H-imidazol-2-ylmethyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane is Cc1ccc([C@@H]2CN(Cc3ncc[nH]3)[C@H]3C4CCN(CC4)[C@@H]23)cc1.
What is the InChIKey of (2S,3R,6S)-5-(1H-imidazol-2-ylmethyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane?
The InChIKey is VIEPVEJJDFLVEI-IHPCNDPISA-N. The full InChI is InChI=1S/C20H26N4/c1-14-2-4-15(5-3-14)17-12-24(13-18-21-8-9-22-18)19-16-6-10-23(11-7-16)20(17)19/h2-5,8-9,16-17,19-20H,6-7,10-13H2,1H3,(H,21,22)/t17-,19-,20-/m0/s1.
What are the key properties of (2S,3R,6S)-5-(1H-imidazol-2-ylmethyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane?
(2S,3R,6S)-5-(1H-imidazol-2-ylmethyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane has a molecular weight of 322.46 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,6S)-5-(1H-imidazol-2-ylmethyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane is sourced from PubChem (CID 133116679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).