ethyl 4-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]piperazine-1-carboxylate

C18H23N3O5S — CID 8548834

IUPACethyl 4-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)CC1
InChIInChI=1S/C18H23N3O5S/c1-2-26-18(23)19-7-9-20(10-8-19)27(24,25)15-11-13-3-4-16(22)21-6-5-14(12-15)17(13)21/h11-12H,2-10H2,1H3
InChIKeyOAGLHIKNPQYISV-UHFFFAOYSA-N
MW393.47 g/mol
LogP0.98
Rot. Bonds3

About ethyl 4-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]piperazine-1-carboxylate

ethyl 4-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]piperazine-1-carboxylate (PubChem CID 8548834) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is ethyl 4-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]piperazine-1-carboxylate
PubChem CID8548834
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Nameethyl 4-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)CC1
InChIInChI=1S/C18H23N3O5S/c1-2-26-18(23)19-7-9-20(10-8-19)27(24,25)15-11-13-3-4-16(22)21-6-5-14(12-15)17(13)21/h11-12H,2-10H2,1H3
InChIKeyOAGLHIKNPQYISV-UHFFFAOYSA-N
XLogP0.98
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]piperazine-1-carboxylate with MolForge

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Related Compounds

7-(4-acetylpiperazin-1-yl)sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 7527021
ethyl (3S)-1-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]piperidine-3-carboxylate
CID 7526479
ethyl 4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-diazepane-1-carboxylate
CID 110799238
ethyl 4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-diazepane-1-carboxylate
CID 110799195
6-(4-benzylpiperazin-1-yl)sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 7526415
ethyl 4-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonylamino]benzoate
CID 7526497
7-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 7527092
methyl 4-[[(2R)-2-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]sulfonyl]piperazine-1-carboxylate
CID 8549055
ethyl 1-[3-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]propanoyl]piperidine-4-carboxylate
CID 20939682
ethyl 4-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylpiperazine-1-carboxylate
CID 30385367
6-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 122343627
7-[4-(2-chlorobenzoyl)piperazin-1-yl]sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 20961009

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]piperazine-1-carboxylate (CID 8548834) is ethyl 4-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)CC1.
What is the InChIKey of ethyl 4-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]piperazine-1-carboxylate?
The InChIKey is OAGLHIKNPQYISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-2-26-18(23)19-7-9-20(10-8-19)27(24,25)15-11-13-3-4-16(22)21-6-5-14(12-15)17(13)21/h11-12H,2-10H2,1H3.
What are the key properties of ethyl 4-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]piperazine-1-carboxylate?
ethyl 4-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]piperazine-1-carboxylate has a molecular weight of 393.47 g/mol, XLogP of 0.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]piperazine-1-carboxylate is sourced from PubChem (CID 8548834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).