4-(3,4-dimethoxyphenyl)-8-methoxy-2,3-diazatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene

C20H18N2O3 — CID 2876406

IUPAC4-(3,4-dimethoxyphenyl)-8-methoxy-2,3-diazatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene
SMILESCOc1ccc(C2=NNc3cccc4c(OC)ccc2c34)cc1OC
InChIInChI=1S/C20H18N2O3/c1-23-16-10-8-14-19-13(16)5-4-6-15(19)21-22-20(14)12-7-9-17(24-2)18(11-12)25-3/h4-11,21H,1-3H3
InChIKeyKHVGJDSHXSUFAB-UHFFFAOYSA-N
MW334.38 g/mol
LogP4.04
Rot. Bonds4

About 4-(3,4-dimethoxyphenyl)-8-methoxy-2,3-diazatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene

4-(3,4-dimethoxyphenyl)-8-methoxy-2,3-diazatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene (PubChem CID 2876406) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-8-methoxy-2,3-diazatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-8-methoxy-2,3-diazatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene
PubChem CID2876406
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name4-(3,4-dimethoxyphenyl)-8-methoxy-2,3-diazatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene
SMILESCOc1ccc(C2=NNc3cccc4c(OC)ccc2c34)cc1OC
InChIInChI=1S/C20H18N2O3/c1-23-16-10-8-14-19-13(16)5-4-6-15(19)21-22-20(14)12-7-9-17(24-2)18(11-12)25-3/h4-11,21H,1-3H3
InChIKeyKHVGJDSHXSUFAB-UHFFFAOYSA-N
XLogP4.04
TPSA52.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_C(2)', 'substructure': 'N/A'}

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Related Compounds

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CID 352317

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-8-methoxy-2,3-diazatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-8-methoxy-2,3-diazatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene (CID 2876406) is 4-(3,4-dimethoxyphenyl)-8-methoxy-2,3-diazatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-8-methoxy-2,3-diazatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-8-methoxy-2,3-diazatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene is COc1ccc(C2=NNc3cccc4c(OC)ccc2c34)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-8-methoxy-2,3-diazatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene?
The InChIKey is KHVGJDSHXSUFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-23-16-10-8-14-19-13(16)5-4-6-15(19)21-22-20(14)12-7-9-17(24-2)18(11-12)25-3/h4-11,21H,1-3H3.
What are the key properties of 4-(3,4-dimethoxyphenyl)-8-methoxy-2,3-diazatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene?
4-(3,4-dimethoxyphenyl)-8-methoxy-2,3-diazatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene has a molecular weight of 334.38 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-8-methoxy-2,3-diazatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene is sourced from PubChem (CID 2876406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).