4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C23H29N3O4 — CID 11418453

IUPAC4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOc1ccccc1N1CCN(CCCON2C(=O)C3C4C=CC(C4)C3C2=O)CC1
InChIInChI=1S/C23H29N3O4/c1-29-19-6-3-2-5-18(19)25-12-10-24(11-13-25)9-4-14-30-26-22(27)20-16-7-8-17(15-16)21(20)23(26)28/h2-3,5-8,16-17,20-21H,4,9-15H2,1H3
InChIKeyQCWCXCPPQKWURU-UHFFFAOYSA-N
MW411.50 g/mol
LogP1.95
Rot. Bonds7

About 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 11418453) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID11418453
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOc1ccccc1N1CCN(CCCON2C(=O)C3C4C=CC(C4)C3C2=O)CC1
InChIInChI=1S/C23H29N3O4/c1-29-19-6-3-2-5-18(19)25-12-10-24(11-13-25)9-4-14-30-26-22(27)20-16-7-8-17(15-16)21(20)23(26)28/h2-3,5-8,16-17,20-21H,4,9-15H2,1H3
InChIKeyQCWCXCPPQKWURU-UHFFFAOYSA-N
XLogP1.95
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 44458662
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 44458787
2-(2-methoxyphenyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 656323
8-[2-[4-(2-Methoxyphenyl)piperazin-1-yl]ethoxy]-8-azaspiro[4.5]decane-7,9-dione
CID 4742678
8-[3-[4-(2-Methoxyphenyl)piperazin-1-yl]propoxy]-8-azaspiro[4.5]decan-9-one
CID 14280603
8-[3-[4-(2-Methoxyphenyl)piperazin-1-yl]propoxy]-8-azaspiro[4.5]decane-7,9-dione
CID 14500867
5-(2-methoxyphenyl)-2-phenyl-3-propyldihydro-2H-pyrrolo[3,4-d][1,2]oxazole-4,6(3H,5H)-dione
CID 661717
1-[2-(3,5-Dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-(2-methoxyphenyl)urea
CID 5308536
(3aR,7aS)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 9887185
8-{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-8-aza-spiro[4.5]dec-9-en-7-one
CID 11303180
2-(2-(4-(2-Methoxyphenyl)piperazin-1-yl)ethyl)-2-azaspiro[4.5]decane-1,3-dione
CID 11653899
N-[2-{4-(2-Methoxyphenyl)-piperazin-1-yl}-ethyl]-3-cyclohexyl-pyrrolidine-2,5-dione
CID 25266785

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 11418453) is 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is COc1ccccc1N1CCN(CCCON2C(=O)C3C4C=CC(C4)C3C2=O)CC1.
What is the InChIKey of 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is QCWCXCPPQKWURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-29-19-6-3-2-5-18(19)25-12-10-24(11-13-25)9-4-14-30-26-22(27)20-16-7-8-17(15-16)21(20)23(26)28/h2-3,5-8,16-17,20-21H,4,9-15H2,1H3.
What are the key properties of 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 411.50 g/mol, XLogP of 1.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 11418453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).