6-morpholin-4-yl-4-[3-(2-morpholin-4-ylethoxy)phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;dihydrochloride

C25H29Cl2N5O4 — CID 90664544

IUPAC6-morpholin-4-yl-4-[3-(2-morpholin-4-ylethoxy)phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;dihydrochloride
SMILESCl.Cl.c1cc(OCCN2CCOCC2)cc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIInChI=1S/C25H27N5O4.2ClH/c1-3-18(17-19(4-1)33-16-9-29-7-12-31-13-8-29)23-27-21-20-5-2-6-26-25(20)34-22(21)24(28-23)30-10-14-32-15-11-30;;/h1-6,17H,7-16H2;2*1H
InChIKeyVYUCEWBYSQXMDU-UHFFFAOYSA-N
MW534.44 g/mol
LogP3.83
Rot. Bonds6

About 6-morpholin-4-yl-4-[3-(2-morpholin-4-ylethoxy)phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;dihydrochloride

6-morpholin-4-yl-4-[3-(2-morpholin-4-ylethoxy)phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;dihydrochloride (PubChem CID 90664544) has the molecular formula C25H29Cl2N5O4 and a molecular weight of 534.44 g/mol. Its IUPAC name is 6-morpholin-4-yl-4-[3-(2-morpholin-4-ylethoxy)phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;dihydrochloride.

Molecular Properties

Compound Name6-morpholin-4-yl-4-[3-(2-morpholin-4-ylethoxy)phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;dihydrochloride
PubChem CID90664544
Molecular FormulaC25H29Cl2N5O4
Molecular Weight534.44 g/mol
Exact Mass533.16
IUPAC Name6-morpholin-4-yl-4-[3-(2-morpholin-4-ylethoxy)phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;dihydrochloride
SMILESCl.Cl.c1cc(OCCN2CCOCC2)cc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIInChI=1S/C25H27N5O4.2ClH/c1-3-18(17-19(4-1)33-16-9-29-7-12-31-13-8-29)23-27-21-20-5-2-6-26-25(20)34-22(21)24(28-23)30-10-14-32-15-11-30;;/h1-6,17H,7-16H2;2*1H
InChIKeyVYUCEWBYSQXMDU-UHFFFAOYSA-N
XLogP3.83
TPSA85.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.44
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 6-morpholin-4-yl-4-[3-(2-morpholin-4-ylethoxy)phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-morpholin-4-yl-4-[3-(2-morpholin-4-ylethoxy)phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;dihydrochloride?
The IUPAC name of 6-morpholin-4-yl-4-[3-(2-morpholin-4-ylethoxy)phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;dihydrochloride (CID 90664544) is 6-morpholin-4-yl-4-[3-(2-morpholin-4-ylethoxy)phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;dihydrochloride.
What is the SMILES notation for 6-morpholin-4-yl-4-[3-(2-morpholin-4-ylethoxy)phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;dihydrochloride?
The canonical SMILES for 6-morpholin-4-yl-4-[3-(2-morpholin-4-ylethoxy)phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;dihydrochloride is Cl.Cl.c1cc(OCCN2CCOCC2)cc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1.
What is the InChIKey of 6-morpholin-4-yl-4-[3-(2-morpholin-4-ylethoxy)phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;dihydrochloride?
The InChIKey is VYUCEWBYSQXMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4.2ClH/c1-3-18(17-19(4-1)33-16-9-29-7-12-31-13-8-29)23-27-21-20-5-2-6-26-25(20)34-22(21)24(28-23)30-10-14-32-15-11-30;;/h1-6,17H,7-16H2;2*1H.
What are the key properties of 6-morpholin-4-yl-4-[3-(2-morpholin-4-ylethoxy)phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;dihydrochloride?
6-morpholin-4-yl-4-[3-(2-morpholin-4-ylethoxy)phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;dihydrochloride has a molecular weight of 534.44 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-morpholin-4-yl-4-[3-(2-morpholin-4-ylethoxy)phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;dihydrochloride is sourced from PubChem (CID 90664544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).