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

C15H18ClN3O3 — CID 54718545

IUPACN-(2-aminoethyl)-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;hydrochloride
SMILESCl.NCCNC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3
InChIInChI=1S/C15H17N3O3.ClH/c16-6-7-17-14(20)11-13(19)10-5-1-3-9-4-2-8-18(12(9)10)15(11)21;/h1,3,5,19H,2,4,6-8,16H2,(H,17,20);1H
InChIKeyXETUWNBNHFDOMM-UHFFFAOYSA-N
MW323.78 g/mol
LogP0.76
Rot. Bonds3

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

N-(2-aminoethyl)-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;hydrochloride (PubChem CID 54718545) has the molecular formula C15H18ClN3O3 and a molecular weight of 323.78 g/mol. Its IUPAC name is N-(2-aminoethyl)-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-aminoethyl)-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;hydrochloride
PubChem CID54718545
Molecular FormulaC15H18ClN3O3
Molecular Weight323.78 g/mol
Exact Mass323.10
IUPAC NameN-(2-aminoethyl)-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;hydrochloride
SMILESCl.NCCNC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3
InChIInChI=1S/C15H17N3O3.ClH/c16-6-7-17-14(20)11-13(19)10-5-1-3-9-4-2-8-18(12(9)10)15(11)21;/h1,3,5,19H,2,4,6-8,16H2,(H,17,20);1H
InChIKeyXETUWNBNHFDOMM-UHFFFAOYSA-N
XLogP0.76
TPSA97.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-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-aminoethyl)-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;hydrochloride (CID 54718545) is N-(2-aminoethyl)-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-aminoethyl)-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-aminoethyl)-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;hydrochloride is Cl.NCCNC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3.
What is the InChIKey of N-(2-aminoethyl)-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;hydrochloride?
The InChIKey is XETUWNBNHFDOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3.ClH/c16-6-7-17-14(20)11-13(19)10-5-1-3-9-4-2-8-18(12(9)10)15(11)21;/h1,3,5,19H,2,4,6-8,16H2,(H,17,20);1H.
What are the key properties of N-(2-aminoethyl)-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;hydrochloride?
N-(2-aminoethyl)-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 323.78 g/mol, XLogP of 0.76, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-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 54718545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).