4-(2,4,5-trimethylphenyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene

C22H19N5 — CID 66887044

IUPAC4-(2,4,5-trimethylphenyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene
SMILESCc1cc(C)c(-c2nc3c([nH]2)-c2ccncc2Nc2ncccc2-3)cc1C
InChIInChI=1S/C22H19N5/c1-12-9-14(3)17(10-13(12)2)22-26-19-15-6-8-23-11-18(15)25-21-16(20(19)27-22)5-4-7-24-21/h4-11H,1-3H3,(H,24,25)(H,26,27)
InChIKeyQZHKXTIESRNTKJ-UHFFFAOYSA-N
MW353.43 g/mol
LogP5.18
Rot. Bonds1

About 4-(2,4,5-trimethylphenyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene

4-(2,4,5-trimethylphenyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene (PubChem CID 66887044) has the molecular formula C22H19N5 and a molecular weight of 353.43 g/mol. Its IUPAC name is 4-(2,4,5-trimethylphenyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene.

Molecular Properties

Compound Name4-(2,4,5-trimethylphenyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene
PubChem CID66887044
Molecular FormulaC22H19N5
Molecular Weight353.43 g/mol
Exact Mass353.16
IUPAC Name4-(2,4,5-trimethylphenyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene
SMILESCc1cc(C)c(-c2nc3c([nH]2)-c2ccncc2Nc2ncccc2-3)cc1C
InChIInChI=1S/C22H19N5/c1-12-9-14(3)17(10-13(12)2)22-26-19-15-6-8-23-11-18(15)25-21-16(20(19)27-22)5-4-7-24-21/h4-11H,1-3H3,(H,24,25)(H,26,27)
InChIKeyQZHKXTIESRNTKJ-UHFFFAOYSA-N
XLogP5.18
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.43
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(2,4,5-trimethylphenyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4,5-trimethylphenyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene?
The IUPAC name of 4-(2,4,5-trimethylphenyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene (CID 66887044) is 4-(2,4,5-trimethylphenyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene.
What is the SMILES notation for 4-(2,4,5-trimethylphenyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene?
The canonical SMILES for 4-(2,4,5-trimethylphenyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene is Cc1cc(C)c(-c2nc3c([nH]2)-c2ccncc2Nc2ncccc2-3)cc1C.
What is the InChIKey of 4-(2,4,5-trimethylphenyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene?
The InChIKey is QZHKXTIESRNTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5/c1-12-9-14(3)17(10-13(12)2)22-26-19-15-6-8-23-11-18(15)25-21-16(20(19)27-22)5-4-7-24-21/h4-11H,1-3H3,(H,24,25)(H,26,27).
What are the key properties of 4-(2,4,5-trimethylphenyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene?
4-(2,4,5-trimethylphenyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene has a molecular weight of 353.43 g/mol, XLogP of 5.18, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4,5-trimethylphenyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene is sourced from PubChem (CID 66887044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).