4-[4-(2-morpholin-4-ylethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;hydrochloride

C21H25ClN2O4 — CID 3053382

IUPAC4-[4-(2-morpholin-4-ylethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;hydrochloride
SMILESCl.O=C1C2C3C=CC(C3)C2C(=O)N1c1ccc(OCCN2CCOCC2)cc1
InChIInChI=1S/C21H24N2O4.ClH/c24-20-18-14-1-2-15(13-14)19(18)21(25)23(20)16-3-5-17(6-4-16)27-12-9-22-7-10-26-11-8-22;/h1-6,14-15,18-19H,7-13H2;1H
InChIKeyJJHFNCNBWYSHIM-UHFFFAOYSA-N
MW404.89 g/mol
LogP2.13
Rot. Bonds5

About 4-[4-(2-morpholin-4-ylethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;hydrochloride

4-[4-(2-morpholin-4-ylethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;hydrochloride (PubChem CID 3053382) has the molecular formula C21H25ClN2O4 and a molecular weight of 404.89 g/mol. Its IUPAC name is 4-[4-(2-morpholin-4-ylethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;hydrochloride.

Molecular Properties

Compound Name4-[4-(2-morpholin-4-ylethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;hydrochloride
PubChem CID3053382
Molecular FormulaC21H25ClN2O4
Molecular Weight404.89 g/mol
Exact Mass404.15
IUPAC Name4-[4-(2-morpholin-4-ylethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;hydrochloride
SMILESCl.O=C1C2C3C=CC(C3)C2C(=O)N1c1ccc(OCCN2CCOCC2)cc1
InChIInChI=1S/C21H24N2O4.ClH/c24-20-18-14-1-2-15(13-14)19(18)21(25)23(20)16-3-5-17(6-4-16)27-12-9-22-7-10-26-11-8-22;/h1-6,14-15,18-19H,7-13H2;1H
InChIKeyJJHFNCNBWYSHIM-UHFFFAOYSA-N
XLogP2.13
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,6R,7S)-4-(4-butoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 162821075
(1R,2R,6R,7R)-4-(4-hexoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98766855
4-(2-morpholin-4-ylethoxy)aniline;hydrochloride
CID 89422137
(1R,2S,6S,7S)-4-(2-morpholin-4-ylethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6559550
(1S,2S,6S,7S)-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306216
4-(2-morpholin-4-ylethoxy)benzaldehyde;hydrochloride
CID 23117912
2-[4-(2-piperidin-1-ylethoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride
CID 23621349
(1S,2S,6S,7R)-4-[4-[(4-bromophenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 27110061
4-(2-morpholin-4-ylethoxy)benzamide
CID 35813066
4-[2-(4-piperazin-1-ylphenoxy)ethyl]morpholine
CID 43510321
2-bromo-1-[4-(2-morpholin-4-ylethoxy)phenyl]ethanone;hydrochloride
CID 87674715
(1R,2S,6S,7R)-4-(4-phenoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98119270

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-morpholin-4-ylethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;hydrochloride?
The IUPAC name of 4-[4-(2-morpholin-4-ylethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;hydrochloride (CID 3053382) is 4-[4-(2-morpholin-4-ylethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;hydrochloride.
What is the SMILES notation for 4-[4-(2-morpholin-4-ylethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;hydrochloride?
The canonical SMILES for 4-[4-(2-morpholin-4-ylethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;hydrochloride is Cl.O=C1C2C3C=CC(C3)C2C(=O)N1c1ccc(OCCN2CCOCC2)cc1.
What is the InChIKey of 4-[4-(2-morpholin-4-ylethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;hydrochloride?
The InChIKey is JJHFNCNBWYSHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4.ClH/c24-20-18-14-1-2-15(13-14)19(18)21(25)23(20)16-3-5-17(6-4-16)27-12-9-22-7-10-26-11-8-22;/h1-6,14-15,18-19H,7-13H2;1H.
What are the key properties of 4-[4-(2-morpholin-4-ylethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;hydrochloride?
4-[4-(2-morpholin-4-ylethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;hydrochloride has a molecular weight of 404.89 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-morpholin-4-ylethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;hydrochloride is sourced from PubChem (CID 3053382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).