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

C27H28N6O2 — CID 122686399

IUPAC5-(3,5-dimethyltriazol-4-yl)-10-methoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCOc1nccc2c3ncc(-c4c(C)nnn4C)cc3n([C@H](c3ccccc3)C3CCOCC3)c12
InChIInChI=1S/C27H28N6O2/c1-17-24(32(2)31-30-17)20-15-22-23(29-16-20)21-9-12-28-27(34-3)26(21)33(22)25(18-7-5-4-6-8-18)19-10-13-35-14-11-19/h4-9,12,15-16,19,25H,10-11,13-14H2,1-3H3/t25-/m1/s1
InChIKeyZWWBHSMAMCEFKN-RUZDIDTESA-N
MW468.56 g/mol
LogP4.71
Rot. Bonds5

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

5-(3,5-dimethyltriazol-4-yl)-10-methoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 122686399) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 5-(3,5-dimethyltriazol-4-yl)-10-methoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,11-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)-10-methoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID122686399
Molecular FormulaC27H28N6O2
Molecular Weight468.56 g/mol
Exact Mass468.23
IUPAC Name5-(3,5-dimethyltriazol-4-yl)-10-methoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCOc1nccc2c3ncc(-c4c(C)nnn4C)cc3n([C@H](c3ccccc3)C3CCOCC3)c12
InChIInChI=1S/C27H28N6O2/c1-17-24(32(2)31-30-17)20-15-22-23(29-16-20)21-9-12-28-27(34-3)26(21)33(22)25(18-7-5-4-6-8-18)19-10-13-35-14-11-19/h4-9,12,15-16,19,25H,10-11,13-14H2,1-3H3/t25-/m1/s1
InChIKeyZWWBHSMAMCEFKN-RUZDIDTESA-N
XLogP4.71
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-(3,5-dimethyltriazol-4-yl)-10-methoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,11-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)-10-methoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,11-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)-10-methoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 122686399) is 5-(3,5-dimethyltriazol-4-yl)-10-methoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,11-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)-10-methoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,11-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)-10-methoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is COc1nccc2c3ncc(-c4c(C)nnn4C)cc3n([C@H](c3ccccc3)C3CCOCC3)c12.
What is the InChIKey of 5-(3,5-dimethyltriazol-4-yl)-10-methoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is ZWWBHSMAMCEFKN-RUZDIDTESA-N. The full InChI is InChI=1S/C27H28N6O2/c1-17-24(32(2)31-30-17)20-15-22-23(29-16-20)21-9-12-28-27(34-3)26(21)33(22)25(18-7-5-4-6-8-18)19-10-13-35-14-11-19/h4-9,12,15-16,19,25H,10-11,13-14H2,1-3H3/t25-/m1/s1.
What are the key properties of 5-(3,5-dimethyltriazol-4-yl)-10-methoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
5-(3,5-dimethyltriazol-4-yl)-10-methoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 468.56 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethyltriazol-4-yl)-10-methoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 122686399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).