ethyl 11-(2-amino-2-oxoethyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate

C14H13N5O4 — CID 3073331

IUPACethyl 11-(2-amino-2-oxoethyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
SMILESCCOC(=O)c1cnn2c1ncc1c(=O)n(CC(N)=O)ccc12
InChIInChI=1S/C14H13N5O4/c1-2-23-14(22)9-6-17-19-10-3-4-18(7-11(15)20)13(21)8(10)5-16-12(9)19/h3-6H,2,7H2,1H3,(H2,15,20)
InChIKeyDGQAMMOXYJUFMT-UHFFFAOYSA-N
MW315.29 g/mol
LogP-0.29
Rot. Bonds4

About ethyl 11-(2-amino-2-oxoethyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate

ethyl 11-(2-amino-2-oxoethyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate (PubChem CID 3073331) has the molecular formula C14H13N5O4 and a molecular weight of 315.29 g/mol. Its IUPAC name is ethyl 11-(2-amino-2-oxoethyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 11-(2-amino-2-oxoethyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
PubChem CID3073331
Molecular FormulaC14H13N5O4
Molecular Weight315.29 g/mol
Exact Mass315.10
IUPAC Nameethyl 11-(2-amino-2-oxoethyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
SMILESCCOC(=O)c1cnn2c1ncc1c(=O)n(CC(N)=O)ccc12
InChIInChI=1S/C14H13N5O4/c1-2-23-14(22)9-6-17-19-10-3-4-18(7-11(15)20)13(21)8(10)5-16-12(9)19/h3-6H,2,7H2,1H3,(H2,15,20)
InChIKeyDGQAMMOXYJUFMT-UHFFFAOYSA-N
XLogP-0.29
TPSA121.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 11-(2-amino-2-oxoethyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 11-(2-amino-2-oxoethyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate?
The IUPAC name of ethyl 11-(2-amino-2-oxoethyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate (CID 3073331) is ethyl 11-(2-amino-2-oxoethyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate.
What is the SMILES notation for ethyl 11-(2-amino-2-oxoethyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate?
The canonical SMILES for ethyl 11-(2-amino-2-oxoethyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate is CCOC(=O)c1cnn2c1ncc1c(=O)n(CC(N)=O)ccc12.
What is the InChIKey of ethyl 11-(2-amino-2-oxoethyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate?
The InChIKey is DGQAMMOXYJUFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O4/c1-2-23-14(22)9-6-17-19-10-3-4-18(7-11(15)20)13(21)8(10)5-16-12(9)19/h3-6H,2,7H2,1H3,(H2,15,20).
What are the key properties of ethyl 11-(2-amino-2-oxoethyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate?
ethyl 11-(2-amino-2-oxoethyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate has a molecular weight of 315.29 g/mol, XLogP of -0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-(2-amino-2-oxoethyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate is sourced from PubChem (CID 3073331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).