ethyl 2-(16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-1-yl)acetate

C19H19NO2 — CID 15628500

IUPACethyl 2-(16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-1-yl)acetate
SMILESCCOC(=O)CC12NC(Cc3ccccc31)c1ccccc12
InChIInChI=1S/C19H19NO2/c1-2-22-18(21)12-19-15-9-5-3-7-13(15)11-17(20-19)14-8-4-6-10-16(14)19/h3-10,17,20H,2,11-12H2,1H3
InChIKeyLJXAHPHHPNRJPM-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.08
Rot. Bonds3

About ethyl 2-(16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-1-yl)acetate

ethyl 2-(16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-1-yl)acetate (PubChem CID 15628500) has the molecular formula C19H19NO2 and a molecular weight of 293.37 g/mol. Its IUPAC name is ethyl 2-(16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-1-yl)acetate
PubChem CID15628500
Molecular FormulaC19H19NO2
Molecular Weight293.37 g/mol
Exact Mass293.14
IUPAC Nameethyl 2-(16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-1-yl)acetate
SMILESCCOC(=O)CC12NC(Cc3ccccc31)c1ccccc12
InChIInChI=1S/C19H19NO2/c1-2-22-18(21)12-19-15-9-5-3-7-13(15)11-17(20-19)14-8-4-6-10-16(14)19/h3-10,17,20H,2,11-12H2,1H3
InChIKeyLJXAHPHHPNRJPM-UHFFFAOYSA-N
XLogP3.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-1-yl)acetate?
The IUPAC name of ethyl 2-(16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-1-yl)acetate (CID 15628500) is ethyl 2-(16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-1-yl)acetate.
What is the SMILES notation for ethyl 2-(16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-1-yl)acetate?
The canonical SMILES for ethyl 2-(16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-1-yl)acetate is CCOC(=O)CC12NC(Cc3ccccc31)c1ccccc12.
What is the InChIKey of ethyl 2-(16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-1-yl)acetate?
The InChIKey is LJXAHPHHPNRJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2/c1-2-22-18(21)12-19-15-9-5-3-7-13(15)11-17(20-19)14-8-4-6-10-16(14)19/h3-10,17,20H,2,11-12H2,1H3.
What are the key properties of ethyl 2-(16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-1-yl)acetate?
ethyl 2-(16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-1-yl)acetate has a molecular weight of 293.37 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-1-yl)acetate is sourced from PubChem (CID 15628500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).