ethyl 8-tert-butyl-3-chloro-4-(3-methoxypropoxy)-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-2,4,10-triene-11-carboxylate

C21H30ClN3O5 — CID 166959284

IUPACethyl 8-tert-butyl-3-chloro-4-(3-methoxypropoxy)-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-2,4,10-triene-11-carboxylate
SMILESCCOC(=O)C1=CN2C(CC1=O)c1c(Cl)c(OCCCOC)nn1CC2C(C)(C)C
InChIInChI=1S/C21H30ClN3O5/c1-6-29-20(27)13-11-24-14(10-15(13)26)18-17(22)19(30-9-7-8-28-5)23-25(18)12-16(24)21(2,3)4/h11,14,16H,6-10,12H2,1-5H3
InChIKeyLLOSPRFJHZZUCI-UHFFFAOYSA-N
MW439.94 g/mol
LogP3.14
Rot. Bonds7

About ethyl 8-tert-butyl-3-chloro-4-(3-methoxypropoxy)-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-2,4,10-triene-11-carboxylate

ethyl 8-tert-butyl-3-chloro-4-(3-methoxypropoxy)-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-2,4,10-triene-11-carboxylate (PubChem CID 166959284) has the molecular formula C21H30ClN3O5 and a molecular weight of 439.94 g/mol. Its IUPAC name is ethyl 8-tert-butyl-3-chloro-4-(3-methoxypropoxy)-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-2,4,10-triene-11-carboxylate.

Molecular Properties

Compound Nameethyl 8-tert-butyl-3-chloro-4-(3-methoxypropoxy)-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-2,4,10-triene-11-carboxylate
PubChem CID166959284
Molecular FormulaC21H30ClN3O5
Molecular Weight439.94 g/mol
Exact Mass439.19
IUPAC Nameethyl 8-tert-butyl-3-chloro-4-(3-methoxypropoxy)-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-2,4,10-triene-11-carboxylate
SMILESCCOC(=O)C1=CN2C(CC1=O)c1c(Cl)c(OCCCOC)nn1CC2C(C)(C)C
InChIInChI=1S/C21H30ClN3O5/c1-6-29-20(27)13-11-24-14(10-15(13)26)18-17(22)19(30-9-7-8-28-5)23-25(18)12-16(24)21(2,3)4/h11,14,16H,6-10,12H2,1-5H3
InChIKeyLLOSPRFJHZZUCI-UHFFFAOYSA-N
XLogP3.14
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.94
LogP ≤ 53.14
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 8-tert-butyl-3-chloro-4-(3-methoxypropoxy)-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-2,4,10-triene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-tert-butyl-3-chloro-4-(3-methoxypropoxy)-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-2,4,10-triene-11-carboxylate?
The IUPAC name of ethyl 8-tert-butyl-3-chloro-4-(3-methoxypropoxy)-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-2,4,10-triene-11-carboxylate (CID 166959284) is ethyl 8-tert-butyl-3-chloro-4-(3-methoxypropoxy)-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-2,4,10-triene-11-carboxylate.
What is the SMILES notation for ethyl 8-tert-butyl-3-chloro-4-(3-methoxypropoxy)-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-2,4,10-triene-11-carboxylate?
The canonical SMILES for ethyl 8-tert-butyl-3-chloro-4-(3-methoxypropoxy)-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-2,4,10-triene-11-carboxylate is CCOC(=O)C1=CN2C(CC1=O)c1c(Cl)c(OCCCOC)nn1CC2C(C)(C)C.
What is the InChIKey of ethyl 8-tert-butyl-3-chloro-4-(3-methoxypropoxy)-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-2,4,10-triene-11-carboxylate?
The InChIKey is LLOSPRFJHZZUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN3O5/c1-6-29-20(27)13-11-24-14(10-15(13)26)18-17(22)19(30-9-7-8-28-5)23-25(18)12-16(24)21(2,3)4/h11,14,16H,6-10,12H2,1-5H3.
What are the key properties of ethyl 8-tert-butyl-3-chloro-4-(3-methoxypropoxy)-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-2,4,10-triene-11-carboxylate?
ethyl 8-tert-butyl-3-chloro-4-(3-methoxypropoxy)-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-2,4,10-triene-11-carboxylate has a molecular weight of 439.94 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-tert-butyl-3-chloro-4-(3-methoxypropoxy)-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-2,4,10-triene-11-carboxylate is sourced from PubChem (CID 166959284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).