ethyl 4-[[12-(2-ethoxy-2-oxoethyl)-4-oxa-1,3,5,7,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-yl]amino]benzoate

C18H17N7O5 — CID 5160274

IUPACethyl 4-[[12-(2-ethoxy-2-oxoethyl)-4-oxa-1,3,5,7,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-yl]amino]benzoate
SMILESCCOC(=O)Cc1nnc2c(Nc3ccc(C(=O)OCC)cc3)nc3nonc3n12
InChIInChI=1S/C18H17N7O5/c1-3-28-13(26)9-12-21-22-16-14(20-15-17(25(12)16)24-30-23-15)19-11-7-5-10(6-8-11)18(27)29-4-2/h5-8H,3-4,9H2,1-2H3,(H,19,20,23)
InChIKeyBGEQEFHTDXTWEE-UHFFFAOYSA-N
MW411.38 g/mol
LogP1.69
Rot. Bonds7

About ethyl 4-[[12-(2-ethoxy-2-oxoethyl)-4-oxa-1,3,5,7,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-yl]amino]benzoate

ethyl 4-[[12-(2-ethoxy-2-oxoethyl)-4-oxa-1,3,5,7,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-yl]amino]benzoate (PubChem CID 5160274) has the molecular formula C18H17N7O5 and a molecular weight of 411.38 g/mol. Its IUPAC name is ethyl 4-[[12-(2-ethoxy-2-oxoethyl)-4-oxa-1,3,5,7,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[12-(2-ethoxy-2-oxoethyl)-4-oxa-1,3,5,7,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-yl]amino]benzoate
PubChem CID5160274
Molecular FormulaC18H17N7O5
Molecular Weight411.38 g/mol
Exact Mass411.13
IUPAC Nameethyl 4-[[12-(2-ethoxy-2-oxoethyl)-4-oxa-1,3,5,7,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-yl]amino]benzoate
SMILESCCOC(=O)Cc1nnc2c(Nc3ccc(C(=O)OCC)cc3)nc3nonc3n12
InChIInChI=1S/C18H17N7O5/c1-3-28-13(26)9-12-21-22-16-14(20-15-17(25(12)16)24-30-23-15)19-11-7-5-10(6-8-11)18(27)29-4-2/h5-8H,3-4,9H2,1-2H3,(H,19,20,23)
InChIKeyBGEQEFHTDXTWEE-UHFFFAOYSA-N
XLogP1.69
TPSA146.63 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.38
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze ethyl 4-[[12-(2-ethoxy-2-oxoethyl)-4-oxa-1,3,5,7,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-yl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[12-(2-ethoxy-2-oxoethyl)-4-oxa-1,3,5,7,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[12-(2-ethoxy-2-oxoethyl)-4-oxa-1,3,5,7,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-yl]amino]benzoate (CID 5160274) is ethyl 4-[[12-(2-ethoxy-2-oxoethyl)-4-oxa-1,3,5,7,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[12-(2-ethoxy-2-oxoethyl)-4-oxa-1,3,5,7,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[12-(2-ethoxy-2-oxoethyl)-4-oxa-1,3,5,7,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-yl]amino]benzoate is CCOC(=O)Cc1nnc2c(Nc3ccc(C(=O)OCC)cc3)nc3nonc3n12.
What is the InChIKey of ethyl 4-[[12-(2-ethoxy-2-oxoethyl)-4-oxa-1,3,5,7,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-yl]amino]benzoate?
The InChIKey is BGEQEFHTDXTWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O5/c1-3-28-13(26)9-12-21-22-16-14(20-15-17(25(12)16)24-30-23-15)19-11-7-5-10(6-8-11)18(27)29-4-2/h5-8H,3-4,9H2,1-2H3,(H,19,20,23).
What are the key properties of ethyl 4-[[12-(2-ethoxy-2-oxoethyl)-4-oxa-1,3,5,7,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-yl]amino]benzoate?
ethyl 4-[[12-(2-ethoxy-2-oxoethyl)-4-oxa-1,3,5,7,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-yl]amino]benzoate has a molecular weight of 411.38 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[12-(2-ethoxy-2-oxoethyl)-4-oxa-1,3,5,7,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-yl]amino]benzoate is sourced from PubChem (CID 5160274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).