2-[3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenoxy]acetic acid;hydrochloride

C21H19ClN4O5 — CID 45263535

IUPAC2-[3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenoxy]acetic acid;hydrochloride
SMILESCl.O=C(O)COc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIInChI=1S/C21H18N4O5.ClH/c26-16(27)12-29-14-4-1-3-13(11-14)19-23-17-15-5-2-6-22-21(15)30-18(17)20(24-19)25-7-9-28-10-8-25;/h1-6,11H,7-10,12H2,(H,26,27);1H
InChIKeyHQONYIGYYBYLIY-UHFFFAOYSA-N
MW442.86 g/mol
LogP3.16
Rot. Bonds5

About 2-[3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenoxy]acetic acid;hydrochloride

2-[3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenoxy]acetic acid;hydrochloride (PubChem CID 45263535) has the molecular formula C21H19ClN4O5 and a molecular weight of 442.86 g/mol. Its IUPAC name is 2-[3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenoxy]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenoxy]acetic acid;hydrochloride
PubChem CID45263535
Molecular FormulaC21H19ClN4O5
Molecular Weight442.86 g/mol
Exact Mass442.10
IUPAC Name2-[3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenoxy]acetic acid;hydrochloride
SMILESCl.O=C(O)COc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIInChI=1S/C21H18N4O5.ClH/c26-16(27)12-29-14-4-1-3-13(11-14)19-23-17-15-5-2-6-22-21(15)30-18(17)20(24-19)25-7-9-28-10-8-25;/h1-6,11H,7-10,12H2,(H,26,27);1H
InChIKeyHQONYIGYYBYLIY-UHFFFAOYSA-N
XLogP3.16
TPSA110.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.86
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenoxy]acetic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenoxy]acetic acid;hydrochloride?
The IUPAC name of 2-[3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenoxy]acetic acid;hydrochloride (CID 45263535) is 2-[3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenoxy]acetic acid;hydrochloride.
What is the SMILES notation for 2-[3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenoxy]acetic acid;hydrochloride?
The canonical SMILES for 2-[3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenoxy]acetic acid;hydrochloride is Cl.O=C(O)COc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1.
What is the InChIKey of 2-[3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenoxy]acetic acid;hydrochloride?
The InChIKey is HQONYIGYYBYLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O5.ClH/c26-16(27)12-29-14-4-1-3-13(11-14)19-23-17-15-5-2-6-22-21(15)30-18(17)20(24-19)25-7-9-28-10-8-25;/h1-6,11H,7-10,12H2,(H,26,27);1H.
What are the key properties of 2-[3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenoxy]acetic acid;hydrochloride?
2-[3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenoxy]acetic acid;hydrochloride has a molecular weight of 442.86 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenoxy]acetic acid;hydrochloride is sourced from PubChem (CID 45263535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).