4-(2-ethoxyphenyl)-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine

C22H21N7O — CID 11133107

IUPAC4-(2-ethoxyphenyl)-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
SMILESCCOc1ccccc1-c1nc2c3cnn(CCc4ccccc4)c3nc(N)n2n1
InChIInChI=1S/C22H21N7O/c1-2-30-18-11-7-6-10-16(18)19-25-21-17-14-24-28(13-12-15-8-4-3-5-9-15)20(17)26-22(23)29(21)27-19/h3-11,14H,2,12-13H2,1H3,(H2,23,26)
InChIKeyXYZIYVQZMNJYBH-UHFFFAOYSA-N
MW399.46 g/mol
LogP3.36
Rot. Bonds6

About 4-(2-ethoxyphenyl)-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine

4-(2-ethoxyphenyl)-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (PubChem CID 11133107) has the molecular formula C22H21N7O and a molecular weight of 399.46 g/mol. Its IUPAC name is 4-(2-ethoxyphenyl)-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine.

Molecular Properties

Compound Name4-(2-ethoxyphenyl)-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
PubChem CID11133107
Molecular FormulaC22H21N7O
Molecular Weight399.46 g/mol
Exact Mass399.18
IUPAC Name4-(2-ethoxyphenyl)-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
SMILESCCOc1ccccc1-c1nc2c3cnn(CCc4ccccc4)c3nc(N)n2n1
InChIInChI=1S/C22H21N7O/c1-2-30-18-11-7-6-10-16(18)19-25-21-17-14-24-28(13-12-15-8-4-3-5-9-15)20(17)26-22(23)29(21)27-19/h3-11,14H,2,12-13H2,1H3,(H2,23,26)
InChIKeyXYZIYVQZMNJYBH-UHFFFAOYSA-N
XLogP3.36
TPSA96.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-(2-ethoxyphenyl)-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxyphenyl)-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
The IUPAC name of 4-(2-ethoxyphenyl)-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (CID 11133107) is 4-(2-ethoxyphenyl)-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine.
What is the SMILES notation for 4-(2-ethoxyphenyl)-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
The canonical SMILES for 4-(2-ethoxyphenyl)-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine is CCOc1ccccc1-c1nc2c3cnn(CCc4ccccc4)c3nc(N)n2n1.
What is the InChIKey of 4-(2-ethoxyphenyl)-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
The InChIKey is XYZIYVQZMNJYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O/c1-2-30-18-11-7-6-10-16(18)19-25-21-17-14-24-28(13-12-15-8-4-3-5-9-15)20(17)26-22(23)29(21)27-19/h3-11,14H,2,12-13H2,1H3,(H2,23,26).
What are the key properties of 4-(2-ethoxyphenyl)-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
4-(2-ethoxyphenyl)-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine has a molecular weight of 399.46 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxyphenyl)-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine is sourced from PubChem (CID 11133107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).