4-[5-(2-morpholin-4-ylethoxy)-3-pyridinyl]-5,13,18-triazatetracyclo[8.8.0.02,7.011,17]octadeca-1(10),2,4,6,8,11(17)-hexaen-12-one

C26H27N5O3 — CID 25066413

IUPAC4-[5-(2-morpholin-4-ylethoxy)-3-pyridinyl]-5,13,18-triazatetracyclo[8.8.0.02,7.011,17]octadeca-1(10),2,4,6,8,11(17)-hexaen-12-one
SMILESO=C1NCCCc2[nH]c3c(ccc4cnc(-c5cncc(OCCN6CCOCC6)c5)cc43)c21
InChIInChI=1S/C26H27N5O3/c32-26-24-20-4-3-17-15-29-23(13-21(17)25(20)30-22(24)2-1-5-28-26)18-12-19(16-27-14-18)34-11-8-31-6-9-33-10-7-31/h3-4,12-16,30H,1-2,5-11H2,(H,28,32)
InChIKeyCVHRTBVPRJVKQP-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.17
Rot. Bonds5

About 4-[5-(2-morpholin-4-ylethoxy)-3-pyridinyl]-5,13,18-triazatetracyclo[8.8.0.02,7.011,17]octadeca-1(10),2,4,6,8,11(17)-hexaen-12-one

4-[5-(2-morpholin-4-ylethoxy)-3-pyridinyl]-5,13,18-triazatetracyclo[8.8.0.02,7.011,17]octadeca-1(10),2,4,6,8,11(17)-hexaen-12-one (PubChem CID 25066413) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 4-[5-(2-morpholin-4-ylethoxy)-3-pyridinyl]-5,13,18-triazatetracyclo[8.8.0.02,7.011,17]octadeca-1(10),2,4,6,8,11(17)-hexaen-12-one.

Molecular Properties

Compound Name4-[5-(2-morpholin-4-ylethoxy)-3-pyridinyl]-5,13,18-triazatetracyclo[8.8.0.02,7.011,17]octadeca-1(10),2,4,6,8,11(17)-hexaen-12-one
PubChem CID25066413
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name4-[5-(2-morpholin-4-ylethoxy)-3-pyridinyl]-5,13,18-triazatetracyclo[8.8.0.02,7.011,17]octadeca-1(10),2,4,6,8,11(17)-hexaen-12-one
SMILESO=C1NCCCc2[nH]c3c(ccc4cnc(-c5cncc(OCCN6CCOCC6)c5)cc43)c21
InChIInChI=1S/C26H27N5O3/c32-26-24-20-4-3-17-15-29-23(13-21(17)25(20)30-22(24)2-1-5-28-26)18-12-19(16-27-14-18)34-11-8-31-6-9-33-10-7-31/h3-4,12-16,30H,1-2,5-11H2,(H,28,32)
InChIKeyCVHRTBVPRJVKQP-UHFFFAOYSA-N
XLogP3.17
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[5-(2-morpholin-4-ylethoxy)-3-pyridinyl]-5,13,18-triazatetracyclo[8.8.0.02,7.011,17]octadeca-1(10),2,4,6,8,11(17)-hexaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-morpholin-4-ylethoxy)-3-pyridinyl]-5,13,18-triazatetracyclo[8.8.0.02,7.011,17]octadeca-1(10),2,4,6,8,11(17)-hexaen-12-one?
The IUPAC name of 4-[5-(2-morpholin-4-ylethoxy)-3-pyridinyl]-5,13,18-triazatetracyclo[8.8.0.02,7.011,17]octadeca-1(10),2,4,6,8,11(17)-hexaen-12-one (CID 25066413) is 4-[5-(2-morpholin-4-ylethoxy)-3-pyridinyl]-5,13,18-triazatetracyclo[8.8.0.02,7.011,17]octadeca-1(10),2,4,6,8,11(17)-hexaen-12-one.
What is the SMILES notation for 4-[5-(2-morpholin-4-ylethoxy)-3-pyridinyl]-5,13,18-triazatetracyclo[8.8.0.02,7.011,17]octadeca-1(10),2,4,6,8,11(17)-hexaen-12-one?
The canonical SMILES for 4-[5-(2-morpholin-4-ylethoxy)-3-pyridinyl]-5,13,18-triazatetracyclo[8.8.0.02,7.011,17]octadeca-1(10),2,4,6,8,11(17)-hexaen-12-one is O=C1NCCCc2[nH]c3c(ccc4cnc(-c5cncc(OCCN6CCOCC6)c5)cc43)c21.
What is the InChIKey of 4-[5-(2-morpholin-4-ylethoxy)-3-pyridinyl]-5,13,18-triazatetracyclo[8.8.0.02,7.011,17]octadeca-1(10),2,4,6,8,11(17)-hexaen-12-one?
The InChIKey is CVHRTBVPRJVKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c32-26-24-20-4-3-17-15-29-23(13-21(17)25(20)30-22(24)2-1-5-28-26)18-12-19(16-27-14-18)34-11-8-31-6-9-33-10-7-31/h3-4,12-16,30H,1-2,5-11H2,(H,28,32).
What are the key properties of 4-[5-(2-morpholin-4-ylethoxy)-3-pyridinyl]-5,13,18-triazatetracyclo[8.8.0.02,7.011,17]octadeca-1(10),2,4,6,8,11(17)-hexaen-12-one?
4-[5-(2-morpholin-4-ylethoxy)-3-pyridinyl]-5,13,18-triazatetracyclo[8.8.0.02,7.011,17]octadeca-1(10),2,4,6,8,11(17)-hexaen-12-one has a molecular weight of 457.53 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-morpholin-4-ylethoxy)-3-pyridinyl]-5,13,18-triazatetracyclo[8.8.0.02,7.011,17]octadeca-1(10),2,4,6,8,11(17)-hexaen-12-one is sourced from PubChem (CID 25066413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).