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

C22H20N4O3 — CID 25066416

IUPAC4-[5-(2-methoxyethoxy)-3-pyridinyl]-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-12-one
SMILESCOCCOc1cncc(-c2cc3c(ccc4c5c([nH]c43)CCNC5=O)cn2)c1
InChIInChI=1S/C22H20N4O3/c1-28-6-7-29-15-8-14(10-23-12-15)19-9-17-13(11-25-19)2-3-16-20-18(26-21(16)17)4-5-24-22(20)27/h2-3,8-12,26H,4-7H2,1H3,(H,24,27)
InChIKeyZYTDQGRQFPNBGA-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.09
Rot. Bonds5

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

4-[5-(2-methoxyethoxy)-3-pyridinyl]-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 25066416) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is 4-[5-(2-methoxyethoxy)-3-pyridinyl]-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-[5-(2-methoxyethoxy)-3-pyridinyl]-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-12-one
PubChem CID25066416
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name4-[5-(2-methoxyethoxy)-3-pyridinyl]-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-12-one
SMILESCOCCOc1cncc(-c2cc3c(ccc4c5c([nH]c43)CCNC5=O)cn2)c1
InChIInChI=1S/C22H20N4O3/c1-28-6-7-29-15-8-14(10-23-12-15)19-9-17-13(11-25-19)2-3-16-20-18(26-21(16)17)4-5-24-22(20)27/h2-3,8-12,26H,4-7H2,1H3,(H,24,27)
InChIKeyZYTDQGRQFPNBGA-UHFFFAOYSA-N
XLogP3.09
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[5-(2-methoxyethoxy)-3-pyridinyl]-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-[5-(2-methoxyethoxy)-3-pyridinyl]-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-[5-(2-methoxyethoxy)-3-pyridinyl]-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-12-one (CID 25066416) is 4-[5-(2-methoxyethoxy)-3-pyridinyl]-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-[5-(2-methoxyethoxy)-3-pyridinyl]-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-[5-(2-methoxyethoxy)-3-pyridinyl]-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-12-one is COCCOc1cncc(-c2cc3c(ccc4c5c([nH]c43)CCNC5=O)cn2)c1.
What is the InChIKey of 4-[5-(2-methoxyethoxy)-3-pyridinyl]-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 ZYTDQGRQFPNBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-28-6-7-29-15-8-14(10-23-12-15)19-9-17-13(11-25-19)2-3-16-20-18(26-21(16)17)4-5-24-22(20)27/h2-3,8-12,26H,4-7H2,1H3,(H,24,27).
What are the key properties of 4-[5-(2-methoxyethoxy)-3-pyridinyl]-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-12-one?
4-[5-(2-methoxyethoxy)-3-pyridinyl]-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 388.43 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-methoxyethoxy)-3-pyridinyl]-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 25066416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).