ethyl 4-oxo-7-(4-piperazin-1-ylbut-1-en-2-yl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate

C23H29N3O3 — CID 163772550

IUPACethyl 4-oxo-7-(4-piperazin-1-ylbut-1-en-2-yl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate
SMILESC=C(CCN1CCNCC1)c1cc2c3c(c1)c(=O)c(C(=O)OCC)cn3CCC2
InChIInChI=1S/C23H29N3O3/c1-3-29-23(28)20-15-26-9-4-5-17-13-18(14-19(21(17)26)22(20)27)16(2)6-10-25-11-7-24-8-12-25/h13-15,24H,2-12H2,1H3
InChIKeyMHRHYGSLONCOJU-UHFFFAOYSA-N
MW395.50 g/mol
LogP2.43
Rot. Bonds6

About ethyl 4-oxo-7-(4-piperazin-1-ylbut-1-en-2-yl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate

ethyl 4-oxo-7-(4-piperazin-1-ylbut-1-en-2-yl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate (PubChem CID 163772550) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is ethyl 4-oxo-7-(4-piperazin-1-ylbut-1-en-2-yl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-7-(4-piperazin-1-ylbut-1-en-2-yl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate
PubChem CID163772550
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Nameethyl 4-oxo-7-(4-piperazin-1-ylbut-1-en-2-yl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate
SMILESC=C(CCN1CCNCC1)c1cc2c3c(c1)c(=O)c(C(=O)OCC)cn3CCC2
InChIInChI=1S/C23H29N3O3/c1-3-29-23(28)20-15-26-9-4-5-17-13-18(14-19(21(17)26)22(20)27)16(2)6-10-25-11-7-24-8-12-25/h13-15,24H,2-12H2,1H3
InChIKeyMHRHYGSLONCOJU-UHFFFAOYSA-N
XLogP2.43
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-oxo-7-(4-piperazin-1-ylbut-1-en-2-yl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate with MolForge

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Related Compounds

ethane;ethyl 7-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate
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ethyl 7-methoxy-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate
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4-O-ethyl 1-O-(2-piperazin-1-ylethyl) 2-aminobenzene-1,4-dicarboxylate
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ethyl 3-[7-(3-ethoxy-3-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoate
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CID 174741613
7-ethyl-1-methyl-3-(3-piperazin-1-ylpropyl)indole-5-carboxylic acid
CID 83947882
ethyl 2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carboxylate
CID 116993198
ethyl 6-chloro-7-fluoro-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
CID 19755523

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-7-(4-piperazin-1-ylbut-1-en-2-yl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate?
The IUPAC name of ethyl 4-oxo-7-(4-piperazin-1-ylbut-1-en-2-yl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate (CID 163772550) is ethyl 4-oxo-7-(4-piperazin-1-ylbut-1-en-2-yl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate.
What is the SMILES notation for ethyl 4-oxo-7-(4-piperazin-1-ylbut-1-en-2-yl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate?
The canonical SMILES for ethyl 4-oxo-7-(4-piperazin-1-ylbut-1-en-2-yl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate is C=C(CCN1CCNCC1)c1cc2c3c(c1)c(=O)c(C(=O)OCC)cn3CCC2.
What is the InChIKey of ethyl 4-oxo-7-(4-piperazin-1-ylbut-1-en-2-yl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate?
The InChIKey is MHRHYGSLONCOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-3-29-23(28)20-15-26-9-4-5-17-13-18(14-19(21(17)26)22(20)27)16(2)6-10-25-11-7-24-8-12-25/h13-15,24H,2-12H2,1H3.
What are the key properties of ethyl 4-oxo-7-(4-piperazin-1-ylbut-1-en-2-yl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate?
ethyl 4-oxo-7-(4-piperazin-1-ylbut-1-en-2-yl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate has a molecular weight of 395.50 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-7-(4-piperazin-1-ylbut-1-en-2-yl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate is sourced from PubChem (CID 163772550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).