4-[5-(2-methoxyethoxy)-3-pyridinyl]-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one

C21H18N4O3 — CID 25066415

IUPAC4-[5-(2-methoxyethoxy)-3-pyridinyl]-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one
SMILESCOCCOc1cncc(-c2cc3c(ccc4c5c([nH]c43)CNC5=O)cn2)c1
InChIInChI=1S/C21H18N4O3/c1-27-4-5-28-14-6-13(8-22-10-14)17-7-16-12(9-23-17)2-3-15-19-18(25-20(15)16)11-24-21(19)26/h2-3,6-10,25H,4-5,11H2,1H3,(H,24,26)
InChIKeyZRAANXMCPIIUKV-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.05
Rot. Bonds5

About 4-[5-(2-methoxyethoxy)-3-pyridinyl]-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one

4-[5-(2-methoxyethoxy)-3-pyridinyl]-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one (PubChem CID 25066415) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is 4-[5-(2-methoxyethoxy)-3-pyridinyl]-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one.

Molecular Properties

Compound Name4-[5-(2-methoxyethoxy)-3-pyridinyl]-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one
PubChem CID25066415
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Name4-[5-(2-methoxyethoxy)-3-pyridinyl]-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one
SMILESCOCCOc1cncc(-c2cc3c(ccc4c5c([nH]c43)CNC5=O)cn2)c1
InChIInChI=1S/C21H18N4O3/c1-27-4-5-28-14-6-13(8-22-10-14)17-7-16-12(9-23-17)2-3-15-19-18(25-20(15)16)11-24-21(19)26/h2-3,6-10,25H,4-5,11H2,1H3,(H,24,26)
InChIKeyZRAANXMCPIIUKV-UHFFFAOYSA-N
XLogP3.05
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.05
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]-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-methoxyethoxy)-3-pyridinyl]-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one?
The IUPAC name of 4-[5-(2-methoxyethoxy)-3-pyridinyl]-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one (CID 25066415) is 4-[5-(2-methoxyethoxy)-3-pyridinyl]-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one.
What is the SMILES notation for 4-[5-(2-methoxyethoxy)-3-pyridinyl]-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one?
The canonical SMILES for 4-[5-(2-methoxyethoxy)-3-pyridinyl]-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one is COCCOc1cncc(-c2cc3c(ccc4c5c([nH]c43)CNC5=O)cn2)c1.
What is the InChIKey of 4-[5-(2-methoxyethoxy)-3-pyridinyl]-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one?
The InChIKey is ZRAANXMCPIIUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3/c1-27-4-5-28-14-6-13(8-22-10-14)17-7-16-12(9-23-17)2-3-15-19-18(25-20(15)16)11-24-21(19)26/h2-3,6-10,25H,4-5,11H2,1H3,(H,24,26).
What are the key properties of 4-[5-(2-methoxyethoxy)-3-pyridinyl]-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one?
4-[5-(2-methoxyethoxy)-3-pyridinyl]-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one has a molecular weight of 374.40 g/mol, XLogP of 3.05, 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]-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one is sourced from PubChem (CID 25066415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).