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

C21H26N4 — CID 72870641

IUPAC(2R,3S,6R)-3-(4-methylphenyl)-5-(3-methylpyrazin-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESCc1ccc([C@H]2CN(c3nccnc3C)[C@@H]3C4CCN(CC4)[C@H]23)cc1
InChIInChI=1S/C21H26N4/c1-14-3-5-16(6-4-14)18-13-25(21-15(2)22-9-10-23-21)19-17-7-11-24(12-8-17)20(18)19/h3-6,9-10,17-20H,7-8,11-13H2,1-2H3/t18-,19-,20-/m1/s1
InChIKeyUBHSYUHZAZSDTR-VAMGGRTRSA-N
MW334.47 g/mol
LogP3.16
Rot. Bonds2

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

(2R,3S,6R)-3-(4-methylphenyl)-5-(3-methylpyrazin-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane (PubChem CID 72870641) has the molecular formula C21H26N4 and a molecular weight of 334.47 g/mol. Its IUPAC name is (2R,3S,6R)-3-(4-methylphenyl)-5-(3-methylpyrazin-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane.

Molecular Properties

Compound Name(2R,3S,6R)-3-(4-methylphenyl)-5-(3-methylpyrazin-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane
PubChem CID72870641
Molecular FormulaC21H26N4
Molecular Weight334.47 g/mol
Exact Mass334.22
IUPAC Name(2R,3S,6R)-3-(4-methylphenyl)-5-(3-methylpyrazin-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESCc1ccc([C@H]2CN(c3nccnc3C)[C@@H]3C4CCN(CC4)[C@H]23)cc1
InChIInChI=1S/C21H26N4/c1-14-3-5-16(6-4-14)18-13-25(21-15(2)22-9-10-23-21)19-17-7-11-24(12-8-17)20(18)19/h3-6,9-10,17-20H,7-8,11-13H2,1-2H3/t18-,19-,20-/m1/s1
InChIKeyUBHSYUHZAZSDTR-VAMGGRTRSA-N
XLogP3.16
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R,3S,6R)-3-(4-methylphenyl)-5-(3-methylpyrazin-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S,6R)-3-(4-methylphenyl)-5-(3-methylpyrazin-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane?
The IUPAC name of (2R,3S,6R)-3-(4-methylphenyl)-5-(3-methylpyrazin-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane (CID 72870641) is (2R,3S,6R)-3-(4-methylphenyl)-5-(3-methylpyrazin-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane.
What is the SMILES notation for (2R,3S,6R)-3-(4-methylphenyl)-5-(3-methylpyrazin-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane?
The canonical SMILES for (2R,3S,6R)-3-(4-methylphenyl)-5-(3-methylpyrazin-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane is Cc1ccc([C@H]2CN(c3nccnc3C)[C@@H]3C4CCN(CC4)[C@H]23)cc1.
What is the InChIKey of (2R,3S,6R)-3-(4-methylphenyl)-5-(3-methylpyrazin-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane?
The InChIKey is UBHSYUHZAZSDTR-VAMGGRTRSA-N. The full InChI is InChI=1S/C21H26N4/c1-14-3-5-16(6-4-14)18-13-25(21-15(2)22-9-10-23-21)19-17-7-11-24(12-8-17)20(18)19/h3-6,9-10,17-20H,7-8,11-13H2,1-2H3/t18-,19-,20-/m1/s1.
What are the key properties of (2R,3S,6R)-3-(4-methylphenyl)-5-(3-methylpyrazin-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane?
(2R,3S,6R)-3-(4-methylphenyl)-5-(3-methylpyrazin-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane has a molecular weight of 334.47 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6R)-3-(4-methylphenyl)-5-(3-methylpyrazin-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane is sourced from PubChem (CID 72870641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).