5-amino-3-(2-prop-2-enoxyphenyl)-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile

C20H20N4O — CID 56756071

IUPAC5-amino-3-(2-prop-2-enoxyphenyl)-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
SMILESC=CCOc1ccccc1-c1c(C#N)c(N)nc2c1N1CCC2CC1
InChIInChI=1S/C20H20N4O/c1-2-11-25-16-6-4-3-5-14(16)17-15(12-21)20(22)23-18-13-7-9-24(10-8-13)19(17)18/h2-6,13H,1,7-11H2,(H2,22,23)
InChIKeyZPWSVXDWQXBZQT-UHFFFAOYSA-N
MW332.41 g/mol
LogP3.46
Rot. Bonds4

About 5-amino-3-(2-prop-2-enoxyphenyl)-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile

5-amino-3-(2-prop-2-enoxyphenyl)-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile (PubChem CID 56756071) has the molecular formula C20H20N4O and a molecular weight of 332.41 g/mol. Its IUPAC name is 5-amino-3-(2-prop-2-enoxyphenyl)-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-(2-prop-2-enoxyphenyl)-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
PubChem CID56756071
Molecular FormulaC20H20N4O
Molecular Weight332.41 g/mol
Exact Mass332.16
IUPAC Name5-amino-3-(2-prop-2-enoxyphenyl)-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
SMILESC=CCOc1ccccc1-c1c(C#N)c(N)nc2c1N1CCC2CC1
InChIInChI=1S/C20H20N4O/c1-2-11-25-16-6-4-3-5-14(16)17-15(12-21)20(22)23-18-13-7-9-24(10-8-13)19(17)18/h2-6,13H,1,7-11H2,(H2,22,23)
InChIKeyZPWSVXDWQXBZQT-UHFFFAOYSA-N
XLogP3.46
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(2-prop-2-enoxyphenyl)-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile?
The IUPAC name of 5-amino-3-(2-prop-2-enoxyphenyl)-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile (CID 56756071) is 5-amino-3-(2-prop-2-enoxyphenyl)-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile.
What is the SMILES notation for 5-amino-3-(2-prop-2-enoxyphenyl)-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile?
The canonical SMILES for 5-amino-3-(2-prop-2-enoxyphenyl)-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile is C=CCOc1ccccc1-c1c(C#N)c(N)nc2c1N1CCC2CC1.
What is the InChIKey of 5-amino-3-(2-prop-2-enoxyphenyl)-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile?
The InChIKey is ZPWSVXDWQXBZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O/c1-2-11-25-16-6-4-3-5-14(16)17-15(12-21)20(22)23-18-13-7-9-24(10-8-13)19(17)18/h2-6,13H,1,7-11H2,(H2,22,23).
What are the key properties of 5-amino-3-(2-prop-2-enoxyphenyl)-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile?
5-amino-3-(2-prop-2-enoxyphenyl)-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile has a molecular weight of 332.41 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(2-prop-2-enoxyphenyl)-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile is sourced from PubChem (CID 56756071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).