ethyl 7-oxo-8-propan-2-yl-2,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carboxylate

C15H16N4O3 — CID 15529621

IUPACethyl 7-oxo-8-propan-2-yl-2,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carboxylate
SMILESCCOC(=O)c1ncn2c1c(=O)n(C(C)C)c1ncccc12
InChIInChI=1S/C15H16N4O3/c1-4-22-15(21)11-12-14(20)19(9(2)3)13-10(6-5-7-16-13)18(12)8-17-11/h5-9H,4H2,1-3H3
InChIKeyPSNBEIYSSLUGFU-UHFFFAOYSA-N
MW300.32 g/mol
LogP1.80
Rot. Bonds3

About ethyl 7-oxo-8-propan-2-yl-2,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carboxylate

ethyl 7-oxo-8-propan-2-yl-2,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carboxylate (PubChem CID 15529621) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is ethyl 7-oxo-8-propan-2-yl-2,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 7-oxo-8-propan-2-yl-2,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carboxylate
PubChem CID15529621
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Nameethyl 7-oxo-8-propan-2-yl-2,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carboxylate
SMILESCCOC(=O)c1ncn2c1c(=O)n(C(C)C)c1ncccc12
InChIInChI=1S/C15H16N4O3/c1-4-22-15(21)11-12-14(20)19(9(2)3)13-10(6-5-7-16-13)18(12)8-17-11/h5-9H,4H2,1-3H3
InChIKeyPSNBEIYSSLUGFU-UHFFFAOYSA-N
XLogP1.80
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 7-oxo-8-propan-2-yl-2,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-oxo-8-propan-2-yl-2,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carboxylate?
The IUPAC name of ethyl 7-oxo-8-propan-2-yl-2,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carboxylate (CID 15529621) is ethyl 7-oxo-8-propan-2-yl-2,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carboxylate.
What is the SMILES notation for ethyl 7-oxo-8-propan-2-yl-2,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carboxylate?
The canonical SMILES for ethyl 7-oxo-8-propan-2-yl-2,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carboxylate is CCOC(=O)c1ncn2c1c(=O)n(C(C)C)c1ncccc12.
What is the InChIKey of ethyl 7-oxo-8-propan-2-yl-2,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carboxylate?
The InChIKey is PSNBEIYSSLUGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3/c1-4-22-15(21)11-12-14(20)19(9(2)3)13-10(6-5-7-16-13)18(12)8-17-11/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 7-oxo-8-propan-2-yl-2,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carboxylate?
ethyl 7-oxo-8-propan-2-yl-2,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carboxylate has a molecular weight of 300.32 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-oxo-8-propan-2-yl-2,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carboxylate is sourced from PubChem (CID 15529621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).