5-(3,5-dimethyltriazol-4-yl)-11-(1-ethoxyethenyl)-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

C30H32N6O2 — CID 122686425

IUPAC5-(3,5-dimethyltriazol-4-yl)-11-(1-ethoxyethenyl)-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
SMILESC=C(OCC)c1ccc2c3ncc(-c4c(C)nnn4C)cc3n(C(c3ccccc3)C3CCOCC3)c2n1
InChIInChI=1S/C30H32N6O2/c1-5-38-20(3)25-12-11-24-27-26(17-23(18-31-27)28-19(2)33-34-35(28)4)36(30(24)32-25)29(21-9-7-6-8-10-21)22-13-15-37-16-14-22/h6-12,17-18,22,29H,3,5,13-16H2,1-2,4H3
InChIKeyQAVJXNHTCMNFBU-UHFFFAOYSA-N
MW508.63 g/mol
LogP5.71
Rot. Bonds7

About 5-(3,5-dimethyltriazol-4-yl)-11-(1-ethoxyethenyl)-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

5-(3,5-dimethyltriazol-4-yl)-11-(1-ethoxyethenyl)-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 122686425) has the molecular formula C30H32N6O2 and a molecular weight of 508.63 g/mol. Its IUPAC name is 5-(3,5-dimethyltriazol-4-yl)-11-(1-ethoxyethenyl)-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 Name5-(3,5-dimethyltriazol-4-yl)-11-(1-ethoxyethenyl)-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 CID122686425
Molecular FormulaC30H32N6O2
Molecular Weight508.63 g/mol
Exact Mass508.26
IUPAC Name5-(3,5-dimethyltriazol-4-yl)-11-(1-ethoxyethenyl)-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
SMILESC=C(OCC)c1ccc2c3ncc(-c4c(C)nnn4C)cc3n(C(c3ccccc3)C3CCOCC3)c2n1
InChIInChI=1S/C30H32N6O2/c1-5-38-20(3)25-12-11-24-27-26(17-23(18-31-27)28-19(2)33-34-35(28)4)36(30(24)32-25)29(21-9-7-6-8-10-21)22-13-15-37-16-14-22/h6-12,17-18,22,29H,3,5,13-16H2,1-2,4H3
InChIKeyQAVJXNHTCMNFBU-UHFFFAOYSA-N
XLogP5.71
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.63
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethyltriazol-4-yl)-11-(1-ethoxyethenyl)-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 5-(3,5-dimethyltriazol-4-yl)-11-(1-ethoxyethenyl)-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 122686425) is 5-(3,5-dimethyltriazol-4-yl)-11-(1-ethoxyethenyl)-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 5-(3,5-dimethyltriazol-4-yl)-11-(1-ethoxyethenyl)-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 5-(3,5-dimethyltriazol-4-yl)-11-(1-ethoxyethenyl)-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 C=C(OCC)c1ccc2c3ncc(-c4c(C)nnn4C)cc3n(C(c3ccccc3)C3CCOCC3)c2n1.
What is the InChIKey of 5-(3,5-dimethyltriazol-4-yl)-11-(1-ethoxyethenyl)-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 QAVJXNHTCMNFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O2/c1-5-38-20(3)25-12-11-24-27-26(17-23(18-31-27)28-19(2)33-34-35(28)4)36(30(24)32-25)29(21-9-7-6-8-10-21)22-13-15-37-16-14-22/h6-12,17-18,22,29H,3,5,13-16H2,1-2,4H3.
What are the key properties of 5-(3,5-dimethyltriazol-4-yl)-11-(1-ethoxyethenyl)-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?
5-(3,5-dimethyltriazol-4-yl)-11-(1-ethoxyethenyl)-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 508.63 g/mol, XLogP of 5.71, 7 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)-11-(1-ethoxyethenyl)-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 122686425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).