1-[6-(3,4-dimethoxyphenyl)-2-(phenoxymethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone

C26H27N3O4 — CID 18573808

IUPAC1-[6-(3,4-dimethoxyphenyl)-2-(phenoxymethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone
SMILESCOc1ccc(-c2c3c4n(c(COc5ccccc5)nn4c2C(C)=O)CCCC3)cc1OC
InChIInChI=1S/C26H27N3O4/c1-17(30)25-24(18-12-13-21(31-2)22(15-18)32-3)20-11-7-8-14-28-23(27-29(25)26(20)28)16-33-19-9-5-4-6-10-19/h4-6,9-10,12-13,15H,7-8,11,14,16H2,1-3H3
InChIKeyCGRLRBLQXGFOIL-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.94
Rot. Bonds7

About 1-[6-(3,4-dimethoxyphenyl)-2-(phenoxymethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone

1-[6-(3,4-dimethoxyphenyl)-2-(phenoxymethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone (PubChem CID 18573808) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 1-[6-(3,4-dimethoxyphenyl)-2-(phenoxymethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone.

Molecular Properties

Compound Name1-[6-(3,4-dimethoxyphenyl)-2-(phenoxymethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone
PubChem CID18573808
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name1-[6-(3,4-dimethoxyphenyl)-2-(phenoxymethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone
SMILESCOc1ccc(-c2c3c4n(c(COc5ccccc5)nn4c2C(C)=O)CCCC3)cc1OC
InChIInChI=1S/C26H27N3O4/c1-17(30)25-24(18-12-13-21(31-2)22(15-18)32-3)20-11-7-8-14-28-23(27-29(25)26(20)28)16-33-19-9-5-4-6-10-19/h4-6,9-10,12-13,15H,7-8,11,14,16H2,1-3H3
InChIKeyCGRLRBLQXGFOIL-UHFFFAOYSA-N
XLogP4.94
TPSA66.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(3,4-dimethoxyphenyl)-2-(phenoxymethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone?
The IUPAC name of 1-[6-(3,4-dimethoxyphenyl)-2-(phenoxymethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone (CID 18573808) is 1-[6-(3,4-dimethoxyphenyl)-2-(phenoxymethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone.
What is the SMILES notation for 1-[6-(3,4-dimethoxyphenyl)-2-(phenoxymethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone?
The canonical SMILES for 1-[6-(3,4-dimethoxyphenyl)-2-(phenoxymethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone is COc1ccc(-c2c3c4n(c(COc5ccccc5)nn4c2C(C)=O)CCCC3)cc1OC.
What is the InChIKey of 1-[6-(3,4-dimethoxyphenyl)-2-(phenoxymethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone?
The InChIKey is CGRLRBLQXGFOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-17(30)25-24(18-12-13-21(31-2)22(15-18)32-3)20-11-7-8-14-28-23(27-29(25)26(20)28)16-33-19-9-5-4-6-10-19/h4-6,9-10,12-13,15H,7-8,11,14,16H2,1-3H3.
What are the key properties of 1-[6-(3,4-dimethoxyphenyl)-2-(phenoxymethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone?
1-[6-(3,4-dimethoxyphenyl)-2-(phenoxymethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone has a molecular weight of 445.52 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3,4-dimethoxyphenyl)-2-(phenoxymethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone is sourced from PubChem (CID 18573808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).