ethyl-[2-[(4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]ethyl]azanium

C17H22N3O3+ — CID 54708192

IUPACethyl-[2-[(4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]ethyl]azanium
SMILESCC[NH2+]CCNC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3
InChIInChI=1S/C17H21N3O3/c1-2-18-8-9-19-16(22)13-15(21)12-7-3-5-11-6-4-10-20(14(11)12)17(13)23/h3,5,7,18,21H,2,4,6,8-10H2,1H3,(H,19,22)/p+1
InChIKeySLYKTHAXHUHFOL-UHFFFAOYSA-O
MW316.38 g/mol
LogP-0.03
Rot. Bonds5

About ethyl-[2-[(4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]ethyl]azanium

ethyl-[2-[(4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]ethyl]azanium (PubChem CID 54708192) has the molecular formula C17H22N3O3+ and a molecular weight of 316.38 g/mol. Its IUPAC name is ethyl-[2-[(4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]ethyl]azanium.

Molecular Properties

Compound Nameethyl-[2-[(4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]ethyl]azanium
PubChem CID54708192
Molecular FormulaC17H22N3O3+
Molecular Weight316.38 g/mol
Exact Mass316.17
IUPAC Nameethyl-[2-[(4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]ethyl]azanium
SMILESCC[NH2+]CCNC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3
InChIInChI=1S/C17H21N3O3/c1-2-18-8-9-19-16(22)13-15(21)12-7-3-5-11-6-4-10-20(14(11)12)17(13)23/h3,5,7,18,21H,2,4,6,8-10H2,1H3,(H,19,22)/p+1
InChIKeySLYKTHAXHUHFOL-UHFFFAOYSA-O
XLogP-0.03
TPSA87.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl-[2-[(4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]ethyl]azanium chloride
CID 54741233
N-benzyl-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 54678191
N-butan-2-yl-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 54676416
9-hydroxy-N-(2-hydroxyethyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide
CID 54682384
4-hydroxy-N-[(2-methoxyphenyl)methyl]-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 54685322
N-(2-aminoethyl)-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide
CID 54682373
N-cycloheptyl-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 54695774
4-hydroxy-2-oxo-N'-phenyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbohydrazide
CID 54683849
N-(2-bromophenyl)-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 54688570
3-[(E)-N-anilino-C-methylcarbonimidoyl]-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 135430122
9-hydroxy-N-(3-morpholin-4-ylpropyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide
CID 54676009
4-hydroxy-2-oxo-N-(4-oxo-2-propylquinazolin-3-yl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 54676096

Frequently Asked Questions

What is the IUPAC name of ethyl-[2-[(4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]ethyl]azanium?
The IUPAC name of ethyl-[2-[(4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]ethyl]azanium (CID 54708192) is ethyl-[2-[(4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]ethyl]azanium.
What is the SMILES notation for ethyl-[2-[(4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]ethyl]azanium?
The canonical SMILES for ethyl-[2-[(4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]ethyl]azanium is CC[NH2+]CCNC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3.
What is the InChIKey of ethyl-[2-[(4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]ethyl]azanium?
The InChIKey is SLYKTHAXHUHFOL-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H21N3O3/c1-2-18-8-9-19-16(22)13-15(21)12-7-3-5-11-6-4-10-20(14(11)12)17(13)23/h3,5,7,18,21H,2,4,6,8-10H2,1H3,(H,19,22)/p+1.
What are the key properties of ethyl-[2-[(4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]ethyl]azanium?
ethyl-[2-[(4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]ethyl]azanium has a molecular weight of 316.38 g/mol, XLogP of -0.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[2-[(4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]ethyl]azanium is sourced from PubChem (CID 54708192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).