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

C22H28N2O6S — CID 20939682

IUPACethyl 1-[3-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)CC1
InChIInChI=1S/C22H28N2O6S/c1-2-30-22(27)15-5-9-23(10-6-15)19(25)8-12-31(28,29)18-13-16-3-4-20(26)24-11-7-17(14-18)21(16)24/h13-15H,2-12H2,1H3
InChIKeyYZVNFXGXIQDLEL-UHFFFAOYSA-N
MW448.54 g/mol
LogP1.49
Rot. Bonds6

About 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

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 (PubChem CID 20939682) has the molecular formula C22H28N2O6S and a molecular weight of 448.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 1-[3-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]propanoyl]piperidine-4-carboxylate
PubChem CID20939682
Molecular FormulaC22H28N2O6S
Molecular Weight448.54 g/mol
Exact Mass448.17
IUPAC Nameethyl 1-[3-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)CC1
InChIInChI=1S/C22H28N2O6S/c1-2-30-22(27)15-5-9-23(10-6-15)19(25)8-12-31(28,29)18-13-16-3-4-20(26)24-11-7-17(14-18)21(16)24/h13-15H,2-12H2,1H3
InChIKeyYZVNFXGXIQDLEL-UHFFFAOYSA-N
XLogP1.49
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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 1-(4-aminobutanoyl)piperidine-4-carboxylate
CID 22692245
3-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 20939696
ethyl 4-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonylamino]benzoate
CID 7526497
ethyl 1-(4-chlorobutanoyl)piperidine-4-carboxylate
CID 60723356
N-[[4-(dimethylamino)phenyl]methyl]-3-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]propanamide
CID 20939709
ethyl 1-[3-(dimethylamino)propanoyl]piperidine-4-carboxylate
CID 170985512
ethyl 1-(3-methoxypropanoyl)piperidine-4-carboxylate
CID 62590796
ethyl 1-(3-phenylpropanoyl)piperidine-4-carboxylate
CID 669998
ethyl 1-[2-(2-oxopiperidin-1-yl)acetyl]piperidine-4-carboxylate
CID 86982347
ethyl 1-but-1-en-2-ylpiperidine-4-carboxylate
CID 129182819
ethyl 1-[2-(4-ethylphenyl)acetyl]piperidine-4-carboxylate
CID 99705064

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1CCN(C(=O)CCS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)CC1.
What is the InChIKey of 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?
The InChIKey is YZVNFXGXIQDLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6S/c1-2-30-22(27)15-5-9-23(10-6-15)19(25)8-12-31(28,29)18-13-16-3-4-20(26)24-11-7-17(14-18)21(16)24/h13-15H,2-12H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 448.54 g/mol, XLogP of 1.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20939682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).