(8R,9R,10R)-9-ethyl-10-methyl-2-phenyl-3,12,13-triazatricyclo[6.4.1.04,13]trideca-1,3,11-triene

C19H23N3 — CID 101212996

IUPAC(8R,9R,10R)-9-ethyl-10-methyl-2-phenyl-3,12,13-triazatricyclo[6.4.1.04,13]trideca-1,3,11-triene
SMILESCC[C@H]1[C@H]2CCCc3nc(-c4ccccc4)c(n32)N=C[C@@H]1C
InChIInChI=1S/C19H23N3/c1-3-15-13(2)12-20-19-18(14-8-5-4-6-9-14)21-17-11-7-10-16(15)22(17)19/h4-6,8-9,12-13,15-16H,3,7,10-11H2,1-2H3/t13-,15+,16+/m0/s1
InChIKeyCTBRPIMUPJRDTG-NUEKZKHPSA-N
MW293.41 g/mol
LogP4.81
Rot. Bonds2

About (8R,9R,10R)-9-ethyl-10-methyl-2-phenyl-3,12,13-triazatricyclo[6.4.1.04,13]trideca-1,3,11-triene

(8R,9R,10R)-9-ethyl-10-methyl-2-phenyl-3,12,13-triazatricyclo[6.4.1.04,13]trideca-1,3,11-triene (PubChem CID 101212996) has the molecular formula C19H23N3 and a molecular weight of 293.41 g/mol. Its IUPAC name is (8R,9R,10R)-9-ethyl-10-methyl-2-phenyl-3,12,13-triazatricyclo[6.4.1.04,13]trideca-1,3,11-triene.

Molecular Properties

Compound Name(8R,9R,10R)-9-ethyl-10-methyl-2-phenyl-3,12,13-triazatricyclo[6.4.1.04,13]trideca-1,3,11-triene
PubChem CID101212996
Molecular FormulaC19H23N3
Molecular Weight293.41 g/mol
Exact Mass293.19
IUPAC Name(8R,9R,10R)-9-ethyl-10-methyl-2-phenyl-3,12,13-triazatricyclo[6.4.1.04,13]trideca-1,3,11-triene
SMILESCC[C@H]1[C@H]2CCCc3nc(-c4ccccc4)c(n32)N=C[C@@H]1C
InChIInChI=1S/C19H23N3/c1-3-15-13(2)12-20-19-18(14-8-5-4-6-9-14)21-17-11-7-10-16(15)22(17)19/h4-6,8-9,12-13,15-16H,3,7,10-11H2,1-2H3/t13-,15+,16+/m0/s1
InChIKeyCTBRPIMUPJRDTG-NUEKZKHPSA-N
XLogP4.81
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R)-9-ethyl-10-methyl-2-phenyl-3,12,13-triazatricyclo[6.4.1.04,13]trideca-1,3,11-triene?
The IUPAC name of (8R,9R,10R)-9-ethyl-10-methyl-2-phenyl-3,12,13-triazatricyclo[6.4.1.04,13]trideca-1,3,11-triene (CID 101212996) is (8R,9R,10R)-9-ethyl-10-methyl-2-phenyl-3,12,13-triazatricyclo[6.4.1.04,13]trideca-1,3,11-triene.
What is the SMILES notation for (8R,9R,10R)-9-ethyl-10-methyl-2-phenyl-3,12,13-triazatricyclo[6.4.1.04,13]trideca-1,3,11-triene?
The canonical SMILES for (8R,9R,10R)-9-ethyl-10-methyl-2-phenyl-3,12,13-triazatricyclo[6.4.1.04,13]trideca-1,3,11-triene is CC[C@H]1[C@H]2CCCc3nc(-c4ccccc4)c(n32)N=C[C@@H]1C.
What is the InChIKey of (8R,9R,10R)-9-ethyl-10-methyl-2-phenyl-3,12,13-triazatricyclo[6.4.1.04,13]trideca-1,3,11-triene?
The InChIKey is CTBRPIMUPJRDTG-NUEKZKHPSA-N. The full InChI is InChI=1S/C19H23N3/c1-3-15-13(2)12-20-19-18(14-8-5-4-6-9-14)21-17-11-7-10-16(15)22(17)19/h4-6,8-9,12-13,15-16H,3,7,10-11H2,1-2H3/t13-,15+,16+/m0/s1.
What are the key properties of (8R,9R,10R)-9-ethyl-10-methyl-2-phenyl-3,12,13-triazatricyclo[6.4.1.04,13]trideca-1,3,11-triene?
(8R,9R,10R)-9-ethyl-10-methyl-2-phenyl-3,12,13-triazatricyclo[6.4.1.04,13]trideca-1,3,11-triene has a molecular weight of 293.41 g/mol, XLogP of 4.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R)-9-ethyl-10-methyl-2-phenyl-3,12,13-triazatricyclo[6.4.1.04,13]trideca-1,3,11-triene is sourced from PubChem (CID 101212996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).