4-[4-(4-ethylpiperazin-1-yl)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C21H24N4O4 — CID 5055959

IUPAC4-[4-(4-ethylpiperazin-1-yl)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCN1CCN(c2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H24N4O4/c1-2-22-7-9-23(10-8-22)16-6-5-15(12-17(16)25(28)29)24-20(26)18-13-3-4-14(11-13)19(18)21(24)27/h3-6,12-14,18-19H,2,7-11H2,1H3
InChIKeyUIZFJLMFKKDBLU-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.05
Rot. Bonds4

About 4-[4-(4-ethylpiperazin-1-yl)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[4-(4-ethylpiperazin-1-yl)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 5055959) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 4-[4-(4-ethylpiperazin-1-yl)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[4-(4-ethylpiperazin-1-yl)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID5055959
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name4-[4-(4-ethylpiperazin-1-yl)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCN1CCN(c2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H24N4O4/c1-2-22-7-9-23(10-8-22)16-6-5-15(12-17(16)25(28)29)24-20(26)18-13-3-4-14(11-13)19(18)21(24)27/h3-6,12-14,18-19H,2,7-11H2,1H3
InChIKeyUIZFJLMFKKDBLU-UHFFFAOYSA-N
XLogP2.05
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-ethylpiperazin-1-yl)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[4-(4-ethylpiperazin-1-yl)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 5055959) is 4-[4-(4-ethylpiperazin-1-yl)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[4-(4-ethylpiperazin-1-yl)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[4-(4-ethylpiperazin-1-yl)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CCN1CCN(c2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-[4-(4-ethylpiperazin-1-yl)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is UIZFJLMFKKDBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-2-22-7-9-23(10-8-22)16-6-5-15(12-17(16)25(28)29)24-20(26)18-13-3-4-14(11-13)19(18)21(24)27/h3-6,12-14,18-19H,2,7-11H2,1H3.
What are the key properties of 4-[4-(4-ethylpiperazin-1-yl)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[4-(4-ethylpiperazin-1-yl)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 396.45 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-ethylpiperazin-1-yl)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 5055959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).