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

C32H32N8O — CID 122687160

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

11-(1-cyclopropylpyrazol-4-yl)-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 122687160) has the molecular formula C32H32N8O and a molecular weight of 544.66 g/mol. Its IUPAC name is 11-(1-cyclopropylpyrazol-4-yl)-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

• Compound Name: 11-(1-cyclopropylpyrazol-4-yl)-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• PubChem CID: 122687160
• Molecular Formula: C32H32N8O
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.27
• IUPAC Name: 11-(1-cyclopropylpyrazol-4-yl)-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• SMILES: Cc1nnn(C)c1-c1cnc2c3ccc(-c4cnn(C5CC5)c4)nc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
• InChI: InChI=1S/C32H32N8O/c1-20-30(38(2)37-36-20)23-16-28-29(33-17-23)26-10-11-27(24-18-34-39(19-24)25-8-9-25)35-32(26)40(28)31(21-6-4-3-5-7-21)22-12-14-41-15-13-22/h3-7,10-11,16-19,22,25,31H,8-9,12-15H2,1-2H3/t31-/m1/s1
• InChIKey: ZBYVQGMSZAFMJF-WJOKGBTCSA-N
• XLogP: 5.90
• TPSA: 88.47 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 11-(1-cyclopropylpyrazol-4-yl)-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The IUPAC name of 11-(1-cyclopropylpyrazol-4-yl)-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 122687160) is 11-(1-cyclopropylpyrazol-4-yl)-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-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 11-(1-cyclopropylpyrazol-4-yl)-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The canonical SMILES for 11-(1-cyclopropylpyrazol-4-yl)-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-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(C5CC5)c4)nc3n([C@H](c3ccccc3)C3CCOCC3)c2c1.

What is the InChIKey of 11-(1-cyclopropylpyrazol-4-yl)-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The InChIKey is ZBYVQGMSZAFMJF-WJOKGBTCSA-N. The full InChI is InChI=1S/C32H32N8O/c1-20-30(38(2)37-36-20)23-16-28-29(33-17-23)26-10-11-27(24-18-34-39(19-24)25-8-9-25)35-32(26)40(28)31(21-6-4-3-5-7-21)22-12-14-41-15-13-22/h3-7,10-11,16-19,22,25,31H,8-9,12-15H2,1-2H3/t31-/m1/s1.

What are the key properties of 11-(1-cyclopropylpyrazol-4-yl)-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

11-(1-cyclopropylpyrazol-4-yl)-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 544.66 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(1-cyclopropylpyrazol-4-yl)-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 122687160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).