4-[2-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]ethyl]morpholine

C27H25N5O2 — CID 58354745

IUPAC4-[2-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]ethyl]morpholine
SMILESc1cncc(-c2cc3c(cn2)[nH]c2ncc(-c4ccc(OCCN5CCOCC5)cc4)cc23)c1
InChIInChI=1S/C27H25N5O2/c1-2-20(16-28-7-1)25-15-23-24-14-21(17-30-27(24)31-26(23)18-29-25)19-3-5-22(6-4-19)34-13-10-32-8-11-33-12-9-32/h1-7,14-18H,8-13H2,(H,30,31)
InChIKeyWDFNPFJDMWMTCY-UHFFFAOYSA-N
MW451.53 g/mol
LogP4.55
Rot. Bonds6

About 4-[2-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]ethyl]morpholine

4-[2-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]ethyl]morpholine (PubChem CID 58354745) has the molecular formula C27H25N5O2 and a molecular weight of 451.53 g/mol. Its IUPAC name is 4-[2-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]ethyl]morpholine.

Molecular Properties

Compound Name4-[2-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]ethyl]morpholine
PubChem CID58354745
Molecular FormulaC27H25N5O2
Molecular Weight451.53 g/mol
Exact Mass451.20
IUPAC Name4-[2-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]ethyl]morpholine
SMILESc1cncc(-c2cc3c(cn2)[nH]c2ncc(-c4ccc(OCCN5CCOCC5)cc4)cc23)c1
InChIInChI=1S/C27H25N5O2/c1-2-20(16-28-7-1)25-15-23-24-14-21(17-30-27(24)31-26(23)18-29-25)19-3-5-22(6-4-19)34-13-10-32-8-11-33-12-9-32/h1-7,14-18H,8-13H2,(H,30,31)
InChIKeyWDFNPFJDMWMTCY-UHFFFAOYSA-N
XLogP4.55
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[2-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]ethyl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]ethyl]morpholine?
The IUPAC name of 4-[2-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]ethyl]morpholine (CID 58354745) is 4-[2-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]ethyl]morpholine.
What is the SMILES notation for 4-[2-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]ethyl]morpholine?
The canonical SMILES for 4-[2-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]ethyl]morpholine is c1cncc(-c2cc3c(cn2)[nH]c2ncc(-c4ccc(OCCN5CCOCC5)cc4)cc23)c1.
What is the InChIKey of 4-[2-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]ethyl]morpholine?
The InChIKey is WDFNPFJDMWMTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2/c1-2-20(16-28-7-1)25-15-23-24-14-21(17-30-27(24)31-26(23)18-29-25)19-3-5-22(6-4-19)34-13-10-32-8-11-33-12-9-32/h1-7,14-18H,8-13H2,(H,30,31).
What are the key properties of 4-[2-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]ethyl]morpholine?
4-[2-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]ethyl]morpholine has a molecular weight of 451.53 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]ethyl]morpholine is sourced from PubChem (CID 58354745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).