3-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]propanamide;hydrochloride

C14H20ClN3O3 — CID 119340853

IUPAC3-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]propanamide;hydrochloride
SMILESCl.NCCC(=O)NCCN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C14H19N3O3.ClH/c15-4-3-10(18)16-5-6-17-13(19)11-8-1-2-9(7-8)12(11)14(17)20;/h1-2,8-9,11-12H,3-7,15H2,(H,16,18);1H
InChIKeyMEWRYAXXQHIDNF-UHFFFAOYSA-N
MW313.79 g/mol
LogP-0.32
Rot. Bonds5

About 3-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]propanamide;hydrochloride

3-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]propanamide;hydrochloride (PubChem CID 119340853) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.79 g/mol. Its IUPAC name is 3-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]propanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]propanamide;hydrochloride
PubChem CID119340853
Molecular FormulaC14H20ClN3O3
Molecular Weight313.79 g/mol
Exact Mass313.12
IUPAC Name3-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]propanamide;hydrochloride
SMILESCl.NCCC(=O)NCCN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C14H19N3O3.ClH/c15-4-3-10(18)16-5-6-17-13(19)11-8-1-2-9(7-8)12(11)14(17)20;/h1-2,8-9,11-12H,3-7,15H2,(H,16,18);1H
InChIKeyMEWRYAXXQHIDNF-UHFFFAOYSA-N
XLogP-0.32
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]acetamide
CID 119340856
2-chloro-N-[2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]acetamide
CID 10913011
(2S)-2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]propanamide
CID 119340850
(1S,2R,6S,7R)-4-(4-aminobutyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 171984104
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethylpropanamide
CID 19133844
(2S)-2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride
CID 119813795
(1R,2R,6S,7R)-4-[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124719889
1-[2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-3-phenylurea
CID 98114313
(1S,2R,6S,7R)-4-[2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99722784
(1R,2R,6R,7S)-4-[2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11860892
(2S)-2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-phenylpropanamide;hydrochloride
CID 119340859
3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanamide
CID 6924586

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]propanamide;hydrochloride?
The IUPAC name of 3-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]propanamide;hydrochloride (CID 119340853) is 3-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]propanamide;hydrochloride.
What is the SMILES notation for 3-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]propanamide;hydrochloride?
The canonical SMILES for 3-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]propanamide;hydrochloride is Cl.NCCC(=O)NCCN1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 3-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]propanamide;hydrochloride?
The InChIKey is MEWRYAXXQHIDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3.ClH/c15-4-3-10(18)16-5-6-17-13(19)11-8-1-2-9(7-8)12(11)14(17)20;/h1-2,8-9,11-12H,3-7,15H2,(H,16,18);1H.
What are the key properties of 3-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]propanamide;hydrochloride?
3-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]propanamide;hydrochloride has a molecular weight of 313.79 g/mol, XLogP of -0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]propanamide;hydrochloride is sourced from PubChem (CID 119340853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).