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

C32H34N8O — CID 122686405

IUPAC5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-11-(1-propan-2-ylpyrazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3ccc(-c4cnn(C(C)C)c4)nc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C32H34N8O/c1-20(2)39-19-25(18-34-39)27-11-10-26-29-28(16-24(17-33-29)30-21(3)36-37-38(30)4)40(32(26)35-27)31(22-8-6-5-7-9-22)23-12-14-41-15-13-23/h5-11,16-20,23,31H,12-15H2,1-4H3/t31-/m1/s1
InChIKeyBOXUPHLQLVSJKJ-WJOKGBTCSA-N
MW546.68 g/mol
LogP6.15
Rot. Bonds6

About 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-11-(1-propan-2-ylpyrazol-4-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-(1-propan-2-ylpyrazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 122686405) has the molecular formula C32H34N8O and a molecular weight of 546.68 g/mol. Its IUPAC name is 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-11-(1-propan-2-ylpyrazol-4-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-(1-propan-2-ylpyrazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID122686405
Molecular FormulaC32H34N8O
Molecular Weight546.68 g/mol
Exact Mass546.29
IUPAC Name5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-11-(1-propan-2-ylpyrazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3ccc(-c4cnn(C(C)C)c4)nc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C32H34N8O/c1-20(2)39-19-25(18-34-39)27-11-10-26-29-28(16-24(17-33-29)30-21(3)36-37-38(30)4)40(32(26)35-27)31(22-8-6-5-7-9-22)23-12-14-41-15-13-23/h5-11,16-20,23,31H,12-15H2,1-4H3/t31-/m1/s1
InChIKeyBOXUPHLQLVSJKJ-WJOKGBTCSA-N
XLogP6.15
TPSA88.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.68
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-11-(1-propan-2-ylpyrazol-4-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-(1-propan-2-ylpyrazol-4-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-(1-propan-2-ylpyrazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 122686405) is 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-11-(1-propan-2-ylpyrazol-4-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-(1-propan-2-ylpyrazol-4-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-(1-propan-2-ylpyrazol-4-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(-c4cnn(C(C)C)c4)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-(1-propan-2-ylpyrazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is BOXUPHLQLVSJKJ-WJOKGBTCSA-N. The full InChI is InChI=1S/C32H34N8O/c1-20(2)39-19-25(18-34-39)27-11-10-26-29-28(16-24(17-33-29)30-21(3)36-37-38(30)4)40(32(26)35-27)31(22-8-6-5-7-9-22)23-12-14-41-15-13-23/h5-11,16-20,23,31H,12-15H2,1-4H3/t31-/m1/s1.
What are the key properties of 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-11-(1-propan-2-ylpyrazol-4-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-(1-propan-2-ylpyrazol-4-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 546.68 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 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-(1-propan-2-ylpyrazol-4-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 122686405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).