N-[2-(ethylamino)ethyl]-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;hydrochloride

C17H22ClN3O3 — CID 54686759

IUPACN-[2-(ethylamino)ethyl]-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;hydrochloride
SMILESCCNCCNC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3.Cl
InChIInChI=1S/C17H21N3O3.ClH/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);1H
InChIKeyNSNKJOOOZMAUCU-UHFFFAOYSA-N
MW351.83 g/mol
LogP1.41
Rot. Bonds5

About N-[2-(ethylamino)ethyl]-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;hydrochloride

N-[2-(ethylamino)ethyl]-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;hydrochloride (PubChem CID 54686759) has the molecular formula C17H22ClN3O3 and a molecular weight of 351.83 g/mol. Its IUPAC name is N-[2-(ethylamino)ethyl]-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(ethylamino)ethyl]-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;hydrochloride
PubChem CID54686759
Molecular FormulaC17H22ClN3O3
Molecular Weight351.83 g/mol
Exact Mass351.13
IUPAC NameN-[2-(ethylamino)ethyl]-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;hydrochloride
SMILESCCNCCNC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3.Cl
InChIInChI=1S/C17H21N3O3.ClH/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);1H
InChIKeyNSNKJOOOZMAUCU-UHFFFAOYSA-N
XLogP1.41
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(ethylamino)ethyl]-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;hydrochloride?
The IUPAC name of N-[2-(ethylamino)ethyl]-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;hydrochloride (CID 54686759) is N-[2-(ethylamino)ethyl]-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-(ethylamino)ethyl]-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;hydrochloride?
The canonical SMILES for N-[2-(ethylamino)ethyl]-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;hydrochloride is CCNCCNC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3.Cl.
What is the InChIKey of N-[2-(ethylamino)ethyl]-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;hydrochloride?
The InChIKey is NSNKJOOOZMAUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3.ClH/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);1H.
What are the key properties of N-[2-(ethylamino)ethyl]-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;hydrochloride?
N-[2-(ethylamino)ethyl]-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;hydrochloride has a molecular weight of 351.83 g/mol, XLogP of 1.41, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(ethylamino)ethyl]-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;hydrochloride is sourced from PubChem (CID 54686759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).