11-(1,4-dimethylpyrazol-5-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

C31H32N8O — CID 122686375

IUPAC11-(1,4-dimethylpyrazol-5-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
SMILESCc1cnn(C)c1-c1ccc2c3ncc(-c4c(C)nnn4C)cc3n(C(c3ccccc3)C3CCOCC3)c2n1
InChIInChI=1S/C31H32N8O/c1-19-17-33-37(3)28(19)25-11-10-24-27-26(16-23(18-32-27)29-20(2)35-36-38(29)4)39(31(24)34-25)30(21-8-6-5-7-9-21)22-12-14-40-15-13-22/h5-11,16-18,22,30H,12-15H2,1-4H3
InChIKeyRAOAKKZOZQXGGE-UHFFFAOYSA-N
MW532.65 g/mol
LogP5.41
Rot. Bonds5

About 11-(1,4-dimethylpyrazol-5-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-(1,4-dimethylpyrazol-5-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 122686375) has the molecular formula C31H32N8O and a molecular weight of 532.65 g/mol. Its IUPAC name is 11-(1,4-dimethylpyrazol-5-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 Name11-(1,4-dimethylpyrazol-5-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 CID122686375
Molecular FormulaC31H32N8O
Molecular Weight532.65 g/mol
Exact Mass532.27
IUPAC Name11-(1,4-dimethylpyrazol-5-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
SMILESCc1cnn(C)c1-c1ccc2c3ncc(-c4c(C)nnn4C)cc3n(C(c3ccccc3)C3CCOCC3)c2n1
InChIInChI=1S/C31H32N8O/c1-19-17-33-37(3)28(19)25-11-10-24-27-26(16-23(18-32-27)29-20(2)35-36-38(29)4)39(31(24)34-25)30(21-8-6-5-7-9-21)22-12-14-40-15-13-22/h5-11,16-18,22,30H,12-15H2,1-4H3
InChIKeyRAOAKKZOZQXGGE-UHFFFAOYSA-N
XLogP5.41
TPSA88.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.65
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 11-(1,4-dimethylpyrazol-5-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(1,4-dimethylpyrazol-5-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-(1,4-dimethylpyrazol-5-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 122686375) is 11-(1,4-dimethylpyrazol-5-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-(1,4-dimethylpyrazol-5-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-(1,4-dimethylpyrazol-5-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 Cc1cnn(C)c1-c1ccc2c3ncc(-c4c(C)nnn4C)cc3n(C(c3ccccc3)C3CCOCC3)c2n1.
What is the InChIKey of 11-(1,4-dimethylpyrazol-5-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 RAOAKKZOZQXGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N8O/c1-19-17-33-37(3)28(19)25-11-10-24-27-26(16-23(18-32-27)29-20(2)35-36-38(29)4)39(31(24)34-25)30(21-8-6-5-7-9-21)22-12-14-40-15-13-22/h5-11,16-18,22,30H,12-15H2,1-4H3.
What are the key properties of 11-(1,4-dimethylpyrazol-5-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-(1,4-dimethylpyrazol-5-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 532.65 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(1,4-dimethylpyrazol-5-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 122686375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).