ethyl 2,2,4-trimethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate

C19H27N3O2 — CID 22036775

IUPACethyl 2,2,4-trimethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate
SMILESCCOC(=O)N1CCC2C(C1)c1cccc3c1N2C(C)(C)CN3C
InChIInChI=1S/C19H27N3O2/c1-5-24-18(23)21-10-9-15-14(11-21)13-7-6-8-16-17(13)22(15)19(2,3)12-20(16)4/h6-8,14-15H,5,9-12H2,1-4H3
InChIKeyAQOAJSNJMGGYSU-UHFFFAOYSA-N
MW329.44 g/mol
LogP3.05
Rot. Bonds1

About ethyl 2,2,4-trimethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate

ethyl 2,2,4-trimethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate (PubChem CID 22036775) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is ethyl 2,2,4-trimethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate.

Molecular Properties

Compound Nameethyl 2,2,4-trimethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate
PubChem CID22036775
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Nameethyl 2,2,4-trimethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate
SMILESCCOC(=O)N1CCC2C(C1)c1cccc3c1N2C(C)(C)CN3C
InChIInChI=1S/C19H27N3O2/c1-5-24-18(23)21-10-9-15-14(11-21)13-7-6-8-16-17(13)22(15)19(2,3)12-20(16)4/h6-8,14-15H,5,9-12H2,1-4H3
InChIKeyAQOAJSNJMGGYSU-UHFFFAOYSA-N
XLogP3.05
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2,4-trimethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate?
The IUPAC name of ethyl 2,2,4-trimethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate (CID 22036775) is ethyl 2,2,4-trimethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate.
What is the SMILES notation for ethyl 2,2,4-trimethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate?
The canonical SMILES for ethyl 2,2,4-trimethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate is CCOC(=O)N1CCC2C(C1)c1cccc3c1N2C(C)(C)CN3C.
What is the InChIKey of ethyl 2,2,4-trimethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate?
The InChIKey is AQOAJSNJMGGYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-5-24-18(23)21-10-9-15-14(11-21)13-7-6-8-16-17(13)22(15)19(2,3)12-20(16)4/h6-8,14-15H,5,9-12H2,1-4H3.
What are the key properties of ethyl 2,2,4-trimethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate?
ethyl 2,2,4-trimethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate has a molecular weight of 329.44 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2,4-trimethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate is sourced from PubChem (CID 22036775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).