ethyl 13-(3-ethoxy-3-oxopropyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate

C21H21N3O5 — CID 18790688

IUPACethyl 13-(3-ethoxy-3-oxopropyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate
SMILESCCOC(=O)CCc1ccc2c(c1)Cc1c-2[nH]c(=O)c2nc(C(=O)OCC)cn12
InChIInChI=1S/C21H21N3O5/c1-3-28-17(25)8-6-12-5-7-14-13(9-12)10-16-18(14)23-20(26)19-22-15(11-24(16)19)21(27)29-4-2/h5,7,9,11H,3-4,6,8,10H2,1-2H3,(H,23,26)
InChIKeyINNLUZJBWIYZIV-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.27
Rot. Bonds6

About ethyl 13-(3-ethoxy-3-oxopropyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate

ethyl 13-(3-ethoxy-3-oxopropyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate (PubChem CID 18790688) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is ethyl 13-(3-ethoxy-3-oxopropyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate.

Molecular Properties

Compound Nameethyl 13-(3-ethoxy-3-oxopropyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate
PubChem CID18790688
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Nameethyl 13-(3-ethoxy-3-oxopropyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate
SMILESCCOC(=O)CCc1ccc2c(c1)Cc1c-2[nH]c(=O)c2nc(C(=O)OCC)cn12
InChIInChI=1S/C21H21N3O5/c1-3-28-17(25)8-6-12-5-7-14-13(9-12)10-16-18(14)23-20(26)19-22-15(11-24(16)19)21(27)29-4-2/h5,7,9,11H,3-4,6,8,10H2,1-2H3,(H,23,26)
InChIKeyINNLUZJBWIYZIV-UHFFFAOYSA-N
XLogP2.27
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 13-(3-ethoxy-3-oxopropyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 13-[[formyl(methyl)amino]methyl]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate
CID 54415238
ethyl [13-[2-(ethylamino)-2-oxoethyl]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-4-yl] carbonate
CID 70202457
ethyl 14-(benzylcarbamoyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate
CID 18790685
2-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)acetamide
CID 18790622
14-(carboxymethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid
CID 10358936
ethyl 6-oxo-5H-imidazo[1,2-b]pyridazine-2-carboxylate
CID 131439618
ethyl 3-(1,2,3,4-tetrahydroquinolin-6-yl)propanoate
CID 23003903
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
2-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-4-yl)benzoic acid
CID 150060540
ethyl 7-methyl-5H-imidazo[1,2-b]pyrazole-2-carboxylate
CID 82590214
ethyl 3-(1H-indol-5-yl)propanoate
CID 73357468
ethyl 7-chloro-5-oxo-6H-imidazo[1,2-c]pyrimidine-2-carboxylate
CID 118992764

Frequently Asked Questions

What is the IUPAC name of ethyl 13-(3-ethoxy-3-oxopropyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate?
The IUPAC name of ethyl 13-(3-ethoxy-3-oxopropyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate (CID 18790688) is ethyl 13-(3-ethoxy-3-oxopropyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate.
What is the SMILES notation for ethyl 13-(3-ethoxy-3-oxopropyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate?
The canonical SMILES for ethyl 13-(3-ethoxy-3-oxopropyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate is CCOC(=O)CCc1ccc2c(c1)Cc1c-2[nH]c(=O)c2nc(C(=O)OCC)cn12.
What is the InChIKey of ethyl 13-(3-ethoxy-3-oxopropyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate?
The InChIKey is INNLUZJBWIYZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-3-28-17(25)8-6-12-5-7-14-13(9-12)10-16-18(14)23-20(26)19-22-15(11-24(16)19)21(27)29-4-2/h5,7,9,11H,3-4,6,8,10H2,1-2H3,(H,23,26).
What are the key properties of ethyl 13-(3-ethoxy-3-oxopropyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate?
ethyl 13-(3-ethoxy-3-oxopropyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate has a molecular weight of 395.42 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 13-(3-ethoxy-3-oxopropyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate is sourced from PubChem (CID 18790688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).