5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-11-piperazin-1-yl-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C30H34N8O — CID 122694896

IUPAC5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-11-piperazin-1-yl-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3ccc(N4CCNCC4)nc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C30H34N8O/c1-20-28(36(2)35-34-20)23-18-25-27(32-19-23)24-8-9-26(37-14-12-31-13-15-37)33-30(24)38(25)29(21-6-4-3-5-7-21)22-10-16-39-17-11-22/h3-9,18-19,22,29,31H,10-17H2,1-2H3/t29-/m1/s1
InChIKeyUZHYZRFHOQRRAN-GDLZYMKVSA-N
MW522.66 g/mol
LogP4.11
Rot. Bonds5

About 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-11-piperazin-1-yl-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-11-piperazin-1-yl-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 122694896) has the molecular formula C30H34N8O and a molecular weight of 522.66 g/mol. Its IUPAC name is 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-11-piperazin-1-yl-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-11-piperazin-1-yl-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID122694896
Molecular FormulaC30H34N8O
Molecular Weight522.66 g/mol
Exact Mass522.29
IUPAC Name5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-11-piperazin-1-yl-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3ccc(N4CCNCC4)nc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C30H34N8O/c1-20-28(36(2)35-34-20)23-18-25-27(32-19-23)24-8-9-26(37-14-12-31-13-15-37)33-30(24)38(25)29(21-6-4-3-5-7-21)22-10-16-39-17-11-22/h3-9,18-19,22,29,31H,10-17H2,1-2H3/t29-/m1/s1
InChIKeyUZHYZRFHOQRRAN-GDLZYMKVSA-N
XLogP4.11
TPSA85.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.66
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-11-piperazin-1-yl-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-11-piperazin-1-yl-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-11-piperazin-1-yl-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 122694896) is 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-11-piperazin-1-yl-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-11-piperazin-1-yl-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-11-piperazin-1-yl-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is Cc1nnn(C)c1-c1cnc2c3ccc(N4CCNCC4)nc3n([C@H](c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-11-piperazin-1-yl-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is UZHYZRFHOQRRAN-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H34N8O/c1-20-28(36(2)35-34-20)23-18-25-27(32-19-23)24-8-9-26(37-14-12-31-13-15-37)33-30(24)38(25)29(21-6-4-3-5-7-21)22-10-16-39-17-11-22/h3-9,18-19,22,29,31H,10-17H2,1-2H3/t29-/m1/s1.
What are the key properties of 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-11-piperazin-1-yl-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-11-piperazin-1-yl-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 522.66 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-11-piperazin-1-yl-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 122694896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).