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

C17H22ClN3O4 — CID 54686758

IUPAC4-hydroxy-N-[2-(2-hydroxyethylamino)ethyl]-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;hydrochloride
SMILESCl.O=C(NCCNCCO)c1c(O)c2cccc3c2n(c1=O)CCC3
InChIInChI=1S/C17H21N3O4.ClH/c21-10-8-18-6-7-19-16(23)13-15(22)12-5-1-3-11-4-2-9-20(14(11)12)17(13)24;/h1,3,5,18,21-22H,2,4,6-10H2,(H,19,23);1H
InChIKeyDEDMCTLTMRFQDN-UHFFFAOYSA-N
MW367.83 g/mol
LogP0.39
Rot. Bonds6

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

4-hydroxy-N-[2-(2-hydroxyethylamino)ethyl]-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;hydrochloride (PubChem CID 54686758) has the molecular formula C17H22ClN3O4 and a molecular weight of 367.83 g/mol. Its IUPAC name is 4-hydroxy-N-[2-(2-hydroxyethylamino)ethyl]-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-hydroxy-N-[2-(2-hydroxyethylamino)ethyl]-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;hydrochloride
PubChem CID54686758
Molecular FormulaC17H22ClN3O4
Molecular Weight367.83 g/mol
Exact Mass367.13
IUPAC Name4-hydroxy-N-[2-(2-hydroxyethylamino)ethyl]-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;hydrochloride
SMILESCl.O=C(NCCNCCO)c1c(O)c2cccc3c2n(c1=O)CCC3
InChIInChI=1S/C17H21N3O4.ClH/c21-10-8-18-6-7-19-16(23)13-15(22)12-5-1-3-11-4-2-9-20(14(11)12)17(13)24;/h1,3,5,18,21-22H,2,4,6-10H2,(H,19,23);1H
InChIKeyDEDMCTLTMRFQDN-UHFFFAOYSA-N
XLogP0.39
TPSA103.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 50.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 4-hydroxy-N-[2-(2-hydroxyethylamino)ethyl]-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;hydrochloride?
The IUPAC name of 4-hydroxy-N-[2-(2-hydroxyethylamino)ethyl]-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;hydrochloride (CID 54686758) is 4-hydroxy-N-[2-(2-hydroxyethylamino)ethyl]-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 4-hydroxy-N-[2-(2-hydroxyethylamino)ethyl]-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;hydrochloride?
The canonical SMILES for 4-hydroxy-N-[2-(2-hydroxyethylamino)ethyl]-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;hydrochloride is Cl.O=C(NCCNCCO)c1c(O)c2cccc3c2n(c1=O)CCC3.
What is the InChIKey of 4-hydroxy-N-[2-(2-hydroxyethylamino)ethyl]-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;hydrochloride?
The InChIKey is DEDMCTLTMRFQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4.ClH/c21-10-8-18-6-7-19-16(23)13-15(22)12-5-1-3-11-4-2-9-20(14(11)12)17(13)24;/h1,3,5,18,21-22H,2,4,6-10H2,(H,19,23);1H.
What are the key properties of 4-hydroxy-N-[2-(2-hydroxyethylamino)ethyl]-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;hydrochloride?
4-hydroxy-N-[2-(2-hydroxyethylamino)ethyl]-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;hydrochloride has a molecular weight of 367.83 g/mol, XLogP of 0.39, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-[2-(2-hydroxyethylamino)ethyl]-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;hydrochloride is sourced from PubChem (CID 54686758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).