2-[4-[7-amino-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenoxy]acetic acid

C22H19N7O3 — CID 11026358

IUPAC2-[4-[7-amino-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenoxy]acetic acid
SMILESNc1nc2c(cnn2CCc2ccccc2)c2nc(-c3ccc(OCC(=O)O)cc3)nn12
InChIInChI=1S/C22H19N7O3/c23-22-26-20-17(12-24-28(20)11-10-14-4-2-1-3-5-14)21-25-19(27-29(21)22)15-6-8-16(9-7-15)32-13-18(30)31/h1-9,12H,10-11,13H2,(H2,23,26)(H,30,31)
InChIKeyGWKPSJVVEIUIBY-UHFFFAOYSA-N
MW429.44 g/mol
LogP2.43
Rot. Bonds7

About 2-[4-[7-amino-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenoxy]acetic acid

2-[4-[7-amino-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenoxy]acetic acid (PubChem CID 11026358) has the molecular formula C22H19N7O3 and a molecular weight of 429.44 g/mol. Its IUPAC name is 2-[4-[7-amino-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[7-amino-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenoxy]acetic acid
PubChem CID11026358
Molecular FormulaC22H19N7O3
Molecular Weight429.44 g/mol
Exact Mass429.15
IUPAC Name2-[4-[7-amino-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenoxy]acetic acid
SMILESNc1nc2c(cnn2CCc2ccccc2)c2nc(-c3ccc(OCC(=O)O)cc3)nn12
InChIInChI=1S/C22H19N7O3/c23-22-26-20-17(12-24-28(20)11-10-14-4-2-1-3-5-14)21-25-19(27-29(21)22)15-6-8-16(9-7-15)32-13-18(30)31/h1-9,12H,10-11,13H2,(H2,23,26)(H,30,31)
InChIKeyGWKPSJVVEIUIBY-UHFFFAOYSA-N
XLogP2.43
TPSA133.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[4-[7-amino-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-amino-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[7-amino-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenoxy]acetic acid (CID 11026358) is 2-[4-[7-amino-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[7-amino-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[7-amino-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenoxy]acetic acid is Nc1nc2c(cnn2CCc2ccccc2)c2nc(-c3ccc(OCC(=O)O)cc3)nn12.
What is the InChIKey of 2-[4-[7-amino-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenoxy]acetic acid?
The InChIKey is GWKPSJVVEIUIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O3/c23-22-26-20-17(12-24-28(20)11-10-14-4-2-1-3-5-14)21-25-19(27-29(21)22)15-6-8-16(9-7-15)32-13-18(30)31/h1-9,12H,10-11,13H2,(H2,23,26)(H,30,31).
What are the key properties of 2-[4-[7-amino-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenoxy]acetic acid?
2-[4-[7-amino-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenoxy]acetic acid has a molecular weight of 429.44 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-amino-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenoxy]acetic acid is sourced from PubChem (CID 11026358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).