4-[3-[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]propyl]morpholine

C28H27N5O2 — CID 58354720

IUPAC4-[3-[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]propyl]morpholine
SMILESc1cncc(-c2cc3c(cn2)[nH]c2ncc(-c4ccc(OCCCN5CCOCC5)cc4)cc23)c1
InChIInChI=1S/C28H27N5O2/c1-3-21(17-29-8-1)26-16-24-25-15-22(18-31-28(25)32-27(24)19-30-26)20-4-6-23(7-5-20)35-12-2-9-33-10-13-34-14-11-33/h1,3-8,15-19H,2,9-14H2,(H,31,32)
InChIKeyQNKKWRUCWAQMNS-UHFFFAOYSA-N
MW465.56 g/mol
LogP4.94
Rot. Bonds7

About 4-[3-[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]propyl]morpholine

4-[3-[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]propyl]morpholine (PubChem CID 58354720) has the molecular formula C28H27N5O2 and a molecular weight of 465.56 g/mol. Its IUPAC name is 4-[3-[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]propyl]morpholine.

Molecular Properties

Compound Name4-[3-[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]propyl]morpholine
PubChem CID58354720
Molecular FormulaC28H27N5O2
Molecular Weight465.56 g/mol
Exact Mass465.22
IUPAC Name4-[3-[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]propyl]morpholine
SMILESc1cncc(-c2cc3c(cn2)[nH]c2ncc(-c4ccc(OCCCN5CCOCC5)cc4)cc23)c1
InChIInChI=1S/C28H27N5O2/c1-3-21(17-29-8-1)26-16-24-25-15-22(18-31-28(25)32-27(24)19-30-26)20-4-6-23(7-5-20)35-12-2-9-33-10-13-34-14-11-33/h1,3-8,15-19H,2,9-14H2,(H,31,32)
InChIKeyQNKKWRUCWAQMNS-UHFFFAOYSA-N
XLogP4.94
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[3-[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]propyl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[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]propyl]morpholine?
The IUPAC name of 4-[3-[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]propyl]morpholine (CID 58354720) is 4-[3-[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]propyl]morpholine.
What is the SMILES notation for 4-[3-[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]propyl]morpholine?
The canonical SMILES for 4-[3-[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]propyl]morpholine is c1cncc(-c2cc3c(cn2)[nH]c2ncc(-c4ccc(OCCCN5CCOCC5)cc4)cc23)c1.
What is the InChIKey of 4-[3-[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]propyl]morpholine?
The InChIKey is QNKKWRUCWAQMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2/c1-3-21(17-29-8-1)26-16-24-25-15-22(18-31-28(25)32-27(24)19-30-26)20-4-6-23(7-5-20)35-12-2-9-33-10-13-34-14-11-33/h1,3-8,15-19H,2,9-14H2,(H,31,32).
What are the key properties of 4-[3-[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]propyl]morpholine?
4-[3-[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]propyl]morpholine has a molecular weight of 465.56 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[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]propyl]morpholine is sourced from PubChem (CID 58354720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).