4-[3-(2-morpholin-4-ylethoxy)phenyl]-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-12-one

C26H26N4O3 — CID 25066411

IUPAC4-[3-(2-morpholin-4-ylethoxy)phenyl]-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-12-one
SMILESO=C1NCCc2[nH]c3c(ccc4cnc(-c5cccc(OCCN6CCOCC6)c5)cc43)c21
InChIInChI=1S/C26H26N4O3/c31-26-24-20-5-4-18-16-28-23(15-21(18)25(20)29-22(24)6-7-27-26)17-2-1-3-19(14-17)33-13-10-30-8-11-32-12-9-30/h1-5,14-16,29H,6-13H2,(H,27,31)
InChIKeyFRZMEKOENCSLON-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.38
Rot. Bonds5

About 4-[3-(2-morpholin-4-ylethoxy)phenyl]-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-12-one

4-[3-(2-morpholin-4-ylethoxy)phenyl]-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-12-one (PubChem CID 25066411) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 4-[3-(2-morpholin-4-ylethoxy)phenyl]-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-12-one.

Molecular Properties

Compound Name4-[3-(2-morpholin-4-ylethoxy)phenyl]-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-12-one
PubChem CID25066411
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name4-[3-(2-morpholin-4-ylethoxy)phenyl]-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-12-one
SMILESO=C1NCCc2[nH]c3c(ccc4cnc(-c5cccc(OCCN6CCOCC6)c5)cc43)c21
InChIInChI=1S/C26H26N4O3/c31-26-24-20-5-4-18-16-28-23(15-21(18)25(20)29-22(24)6-7-27-26)17-2-1-3-19(14-17)33-13-10-30-8-11-32-12-9-30/h1-5,14-16,29H,6-13H2,(H,27,31)
InChIKeyFRZMEKOENCSLON-UHFFFAOYSA-N
XLogP3.38
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[3-(2-morpholin-4-ylethoxy)phenyl]-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-morpholin-4-ylethoxy)phenyl]-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-12-one?
The IUPAC name of 4-[3-(2-morpholin-4-ylethoxy)phenyl]-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-12-one (CID 25066411) is 4-[3-(2-morpholin-4-ylethoxy)phenyl]-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-12-one.
What is the SMILES notation for 4-[3-(2-morpholin-4-ylethoxy)phenyl]-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-12-one?
The canonical SMILES for 4-[3-(2-morpholin-4-ylethoxy)phenyl]-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-12-one is O=C1NCCc2[nH]c3c(ccc4cnc(-c5cccc(OCCN6CCOCC6)c5)cc43)c21.
What is the InChIKey of 4-[3-(2-morpholin-4-ylethoxy)phenyl]-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-12-one?
The InChIKey is FRZMEKOENCSLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c31-26-24-20-5-4-18-16-28-23(15-21(18)25(20)29-22(24)6-7-27-26)17-2-1-3-19(14-17)33-13-10-30-8-11-32-12-9-30/h1-5,14-16,29H,6-13H2,(H,27,31).
What are the key properties of 4-[3-(2-morpholin-4-ylethoxy)phenyl]-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-12-one?
4-[3-(2-morpholin-4-ylethoxy)phenyl]-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-12-one has a molecular weight of 442.52 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-morpholin-4-ylethoxy)phenyl]-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-12-one is sourced from PubChem (CID 25066411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).