4-[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-hexaen-11-yl]-3,5-dimethyl-1,2-oxazole

C31H31N7O2 — CID 122686639

IUPAC4-[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-hexaen-11-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1ccc2c3ncc(-c4c(C)nnn4C)cc3n(C(c3ccccc3)C3CCOCC3)c2n1
InChIInChI=1S/C31H31N7O2/c1-18-27(20(3)40-35-18)25-11-10-24-28-26(16-23(17-32-28)29-19(2)34-36-37(29)4)38(31(24)33-25)30(21-8-6-5-7-9-21)22-12-14-39-15-13-22/h5-11,16-17,22,30H,12-15H2,1-4H3
InChIKeyYGKKBHYMCNKGEO-UHFFFAOYSA-N
MW533.64 g/mol
LogP5.98
Rot. Bonds5

About 4-[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-hexaen-11-yl]-3,5-dimethyl-1,2-oxazole

4-[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-hexaen-11-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 122686639) has the molecular formula C31H31N7O2 and a molecular weight of 533.64 g/mol. Its IUPAC name is 4-[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-hexaen-11-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[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-hexaen-11-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID122686639
Molecular FormulaC31H31N7O2
Molecular Weight533.64 g/mol
Exact Mass533.25
IUPAC Name4-[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-hexaen-11-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1ccc2c3ncc(-c4c(C)nnn4C)cc3n(C(c3ccccc3)C3CCOCC3)c2n1
InChIInChI=1S/C31H31N7O2/c1-18-27(20(3)40-35-18)25-11-10-24-28-26(16-23(17-32-28)29-19(2)34-36-37(29)4)38(31(24)33-25)30(21-8-6-5-7-9-21)22-12-14-39-15-13-22/h5-11,16-17,22,30H,12-15H2,1-4H3
InChIKeyYGKKBHYMCNKGEO-UHFFFAOYSA-N
XLogP5.98
TPSA96.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.64
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[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-hexaen-11-yl]-3,5-dimethyl-1,2-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[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-hexaen-11-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[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-hexaen-11-yl]-3,5-dimethyl-1,2-oxazole (CID 122686639) is 4-[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-hexaen-11-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[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-hexaen-11-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[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-hexaen-11-yl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1-c1ccc2c3ncc(-c4c(C)nnn4C)cc3n(C(c3ccccc3)C3CCOCC3)c2n1.
What is the InChIKey of 4-[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-hexaen-11-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is YGKKBHYMCNKGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O2/c1-18-27(20(3)40-35-18)25-11-10-24-28-26(16-23(17-32-28)29-19(2)34-36-37(29)4)38(31(24)33-25)30(21-8-6-5-7-9-21)22-12-14-39-15-13-22/h5-11,16-17,22,30H,12-15H2,1-4H3.
What are the key properties of 4-[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-hexaen-11-yl]-3,5-dimethyl-1,2-oxazole?
4-[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-hexaen-11-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 533.64 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[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-hexaen-11-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 122686639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).