ethyl 13-(3-methoxypropoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),5,11,13,15-pentaene-5-carboxylate

C21H25N3O5 — CID 171508996

IUPACethyl 13-(3-methoxypropoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),5,11,13,15-pentaene-5-carboxylate
SMILESCCOC(=O)C1=CN2CCn3nc4c(OCCCOC)cccc4c3C2CC1=O
InChIInChI=1S/C21H25N3O5/c1-3-28-21(26)15-13-23-8-9-24-20(16(23)12-17(15)25)14-6-4-7-18(19(14)22-24)29-11-5-10-27-2/h4,6-7,13,16H,3,5,8-12H2,1-2H3
InChIKeyOIUJFQXXSFUCOV-UHFFFAOYSA-N
MW399.45 g/mol
LogP2.23
Rot. Bonds7

About ethyl 13-(3-methoxypropoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),5,11,13,15-pentaene-5-carboxylate

ethyl 13-(3-methoxypropoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),5,11,13,15-pentaene-5-carboxylate (PubChem CID 171508996) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is ethyl 13-(3-methoxypropoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),5,11,13,15-pentaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 13-(3-methoxypropoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),5,11,13,15-pentaene-5-carboxylate
PubChem CID171508996
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Nameethyl 13-(3-methoxypropoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),5,11,13,15-pentaene-5-carboxylate
SMILESCCOC(=O)C1=CN2CCn3nc4c(OCCCOC)cccc4c3C2CC1=O
InChIInChI=1S/C21H25N3O5/c1-3-28-21(26)15-13-23-8-9-24-20(16(23)12-17(15)25)14-6-4-7-18(19(14)22-24)29-11-5-10-27-2/h4,6-7,13,16H,3,5,8-12H2,1-2H3
InChIKeyOIUJFQXXSFUCOV-UHFFFAOYSA-N
XLogP2.23
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze ethyl 13-(3-methoxypropoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),5,11,13,15-pentaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 13-(3-methoxypropoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),5,11,13,15-pentaene-5-carboxylate?
The IUPAC name of ethyl 13-(3-methoxypropoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),5,11,13,15-pentaene-5-carboxylate (CID 171508996) is ethyl 13-(3-methoxypropoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),5,11,13,15-pentaene-5-carboxylate.
What is the SMILES notation for ethyl 13-(3-methoxypropoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),5,11,13,15-pentaene-5-carboxylate?
The canonical SMILES for ethyl 13-(3-methoxypropoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),5,11,13,15-pentaene-5-carboxylate is CCOC(=O)C1=CN2CCn3nc4c(OCCCOC)cccc4c3C2CC1=O.
What is the InChIKey of ethyl 13-(3-methoxypropoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),5,11,13,15-pentaene-5-carboxylate?
The InChIKey is OIUJFQXXSFUCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-3-28-21(26)15-13-23-8-9-24-20(16(23)12-17(15)25)14-6-4-7-18(19(14)22-24)29-11-5-10-27-2/h4,6-7,13,16H,3,5,8-12H2,1-2H3.
What are the key properties of ethyl 13-(3-methoxypropoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),5,11,13,15-pentaene-5-carboxylate?
ethyl 13-(3-methoxypropoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),5,11,13,15-pentaene-5-carboxylate has a molecular weight of 399.45 g/mol, XLogP of 2.23, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 13-(3-methoxypropoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),5,11,13,15-pentaene-5-carboxylate is sourced from PubChem (CID 171508996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).