7-(2-aminoethylsulfonyl)-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid

C16H18N2O5S — CID 68923473

IUPAC7-(2-aminoethylsulfonyl)-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
SMILESCC1CCc2cc(S(=O)(=O)CCN)cc3c(=O)c(C(=O)O)cn1c23
InChIInChI=1S/C16H18N2O5S/c1-9-2-3-10-6-11(24(22,23)5-4-17)7-12-14(10)18(9)8-13(15(12)19)16(20)21/h6-9H,2-5,17H2,1H3,(H,20,21)
InChIKeyVQYKNGMIDLRLOI-UHFFFAOYSA-N
MW350.40 g/mol
LogP0.94
Rot. Bonds4

About 7-(2-aminoethylsulfonyl)-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid

7-(2-aminoethylsulfonyl)-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid (PubChem CID 68923473) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is 7-(2-aminoethylsulfonyl)-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid.

Molecular Properties

Compound Name7-(2-aminoethylsulfonyl)-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
PubChem CID68923473
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC Name7-(2-aminoethylsulfonyl)-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
SMILESCC1CCc2cc(S(=O)(=O)CCN)cc3c(=O)c(C(=O)O)cn1c23
InChIInChI=1S/C16H18N2O5S/c1-9-2-3-10-6-11(24(22,23)5-4-17)7-12-14(10)18(9)8-13(15(12)19)16(20)21/h6-9H,2-5,17H2,1H3,(H,20,21)
InChIKeyVQYKNGMIDLRLOI-UHFFFAOYSA-N
XLogP0.94
TPSA119.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

7-[2-(2-aminoethoxy)ethylamino]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid;formic acid
CID 68941954
7-[2-(2-formamidoethoxy)ethylsulfanyl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CID 143226753
7-[2-(2-hydroxyethoxy)ethylamino]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CID 68938631
7-[2-(2-formyloxyethoxy)ethylamino]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CID 87629462
(12R)-7-fluoro-12-methyl-8-(4-methylpiperazin-1-yl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CID 76964231
8-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
CID 102491904
8-amino-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid;hydrate
CID 70531830
(12S)-7-fluoro-8-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CID 21354588
(12S)-8-(3-ethyl-4-hydroxypiperidin-1-yl)-7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CID 10221867
(2S)-5,6-difluoro-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid
CID 10491907
(12R)-7-fluoro-8-[(3S)-3-hydroxypiperidin-1-yl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CID 93077281
12-methyl-4-oxo-8-phenyl-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
CID 13345733

Frequently Asked Questions

What is the IUPAC name of 7-(2-aminoethylsulfonyl)-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid?
The IUPAC name of 7-(2-aminoethylsulfonyl)-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid (CID 68923473) is 7-(2-aminoethylsulfonyl)-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid.
What is the SMILES notation for 7-(2-aminoethylsulfonyl)-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid?
The canonical SMILES for 7-(2-aminoethylsulfonyl)-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid is CC1CCc2cc(S(=O)(=O)CCN)cc3c(=O)c(C(=O)O)cn1c23.
What is the InChIKey of 7-(2-aminoethylsulfonyl)-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid?
The InChIKey is VQYKNGMIDLRLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S/c1-9-2-3-10-6-11(24(22,23)5-4-17)7-12-14(10)18(9)8-13(15(12)19)16(20)21/h6-9H,2-5,17H2,1H3,(H,20,21).
What are the key properties of 7-(2-aminoethylsulfonyl)-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid?
7-(2-aminoethylsulfonyl)-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid has a molecular weight of 350.40 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-aminoethylsulfonyl)-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid is sourced from PubChem (CID 68923473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).