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)aniline;dihydrochloride

C19H19Cl2N5O2 — CID 90664902

IUPAC3-(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)aniline;dihydrochloride
SMILESCl.Cl.Nc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIInChI=1S/C19H17N5O2.2ClH/c20-13-4-1-3-12(11-13)17-22-15-14-5-2-6-21-19(14)26-16(15)18(23-17)24-7-9-25-10-8-24;;/h1-6,11H,7-10,20H2;2*1H
InChIKeyYAVNKBSCZXWFJA-UHFFFAOYSA-N
MW420.30 g/mol
LogP3.70
Rot. Bonds2

About 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)aniline;dihydrochloride

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)aniline;dihydrochloride (PubChem CID 90664902) has the molecular formula C19H19Cl2N5O2 and a molecular weight of 420.30 g/mol. Its IUPAC name is 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)aniline;dihydrochloride.

Molecular Properties

Compound Name3-(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)aniline;dihydrochloride
PubChem CID90664902
Molecular FormulaC19H19Cl2N5O2
Molecular Weight420.30 g/mol
Exact Mass419.09
IUPAC Name3-(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)aniline;dihydrochloride
SMILESCl.Cl.Nc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIInChI=1S/C19H17N5O2.2ClH/c20-13-4-1-3-12(11-13)17-22-15-14-5-2-6-21-19(14)26-16(15)18(23-17)24-7-9-25-10-8-24;;/h1-6,11H,7-10,20H2;2*1H
InChIKeyYAVNKBSCZXWFJA-UHFFFAOYSA-N
XLogP3.70
TPSA90.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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)aniline;dihydrochloride?
The IUPAC name of 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)aniline;dihydrochloride (CID 90664902) is 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)aniline;dihydrochloride.
What is the SMILES notation for 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)aniline;dihydrochloride?
The canonical SMILES for 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)aniline;dihydrochloride is Cl.Cl.Nc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1.
What is the InChIKey of 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)aniline;dihydrochloride?
The InChIKey is YAVNKBSCZXWFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2.2ClH/c20-13-4-1-3-12(11-13)17-22-15-14-5-2-6-21-19(14)26-16(15)18(23-17)24-7-9-25-10-8-24;;/h1-6,11H,7-10,20H2;2*1H.
What are the key properties of 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)aniline;dihydrochloride?
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)aniline;dihydrochloride has a molecular weight of 420.30 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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)aniline;dihydrochloride is sourced from PubChem (CID 90664902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).