5-(3,5-dimethyltriazol-4-yl)-13-ethoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C28H30N6O2 — CID 122694847

IUPAC5-(3,5-dimethyltriazol-4-yl)-13-ethoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCCOc1nccc2c1c1ncc(-c3c(C)nnn3C)cc1n2C(c1ccccc1)C1CCOCC1
InChIInChI=1S/C28H30N6O2/c1-4-36-28-24-22(10-13-29-28)34(27(19-8-6-5-7-9-19)20-11-14-35-15-12-20)23-16-21(17-30-25(23)24)26-18(2)31-32-33(26)3/h5-10,13,16-17,20,27H,4,11-12,14-15H2,1-3H3
InChIKeyKXARWDBESSTWMC-UHFFFAOYSA-N
MW482.59 g/mol
LogP5.10
Rot. Bonds6

About 5-(3,5-dimethyltriazol-4-yl)-13-ethoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

5-(3,5-dimethyltriazol-4-yl)-13-ethoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 122694847) has the molecular formula C28H30N6O2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 5-(3,5-dimethyltriazol-4-yl)-13-ethoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-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)-13-ethoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID122694847
Molecular FormulaC28H30N6O2
Molecular Weight482.59 g/mol
Exact Mass482.24
IUPAC Name5-(3,5-dimethyltriazol-4-yl)-13-ethoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCCOc1nccc2c1c1ncc(-c3c(C)nnn3C)cc1n2C(c1ccccc1)C1CCOCC1
InChIInChI=1S/C28H30N6O2/c1-4-36-28-24-22(10-13-29-28)34(27(19-8-6-5-7-9-19)20-11-14-35-15-12-20)23-16-21(17-30-25(23)24)26-18(2)31-32-33(26)3/h5-10,13,16-17,20,27H,4,11-12,14-15H2,1-3H3
InChIKeyKXARWDBESSTWMC-UHFFFAOYSA-N
XLogP5.10
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.59
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-(3,5-dimethyltriazol-4-yl)-13-ethoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-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)-13-ethoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-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)-13-ethoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 122694847) is 5-(3,5-dimethyltriazol-4-yl)-13-ethoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-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)-13-ethoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-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)-13-ethoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is CCOc1nccc2c1c1ncc(-c3c(C)nnn3C)cc1n2C(c1ccccc1)C1CCOCC1.
What is the InChIKey of 5-(3,5-dimethyltriazol-4-yl)-13-ethoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is KXARWDBESSTWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2/c1-4-36-28-24-22(10-13-29-28)34(27(19-8-6-5-7-9-19)20-11-14-35-15-12-20)23-16-21(17-30-25(23)24)26-18(2)31-32-33(26)3/h5-10,13,16-17,20,27H,4,11-12,14-15H2,1-3H3.
What are the key properties of 5-(3,5-dimethyltriazol-4-yl)-13-ethoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
5-(3,5-dimethyltriazol-4-yl)-13-ethoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 482.59 g/mol, XLogP of 5.10, 6 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)-13-ethoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 122694847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).