4-[3-(4-naphthalen-1-ylpiperazin-1-yl)propoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C26H29N3O3 — CID 54582356

IUPAC4-[3-(4-naphthalen-1-ylpiperazin-1-yl)propoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1OCCCN1CCN(c2cccc3ccccc23)CC1
InChIInChI=1S/C26H29N3O3/c30-25-23-19-9-10-20(17-19)24(23)26(31)29(25)32-16-4-11-27-12-14-28(15-13-27)22-8-3-6-18-5-1-2-7-21(18)22/h1-3,5-10,19-20,23-24H,4,11-17H2
InChIKeyRUFAUUMYKFPZQN-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.09
Rot. Bonds6

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

4-[3-(4-naphthalen-1-ylpiperazin-1-yl)propoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 54582356) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 4-[3-(4-naphthalen-1-ylpiperazin-1-yl)propoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[3-(4-naphthalen-1-ylpiperazin-1-yl)propoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID54582356
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name4-[3-(4-naphthalen-1-ylpiperazin-1-yl)propoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1OCCCN1CCN(c2cccc3ccccc23)CC1
InChIInChI=1S/C26H29N3O3/c30-25-23-19-9-10-20(17-19)24(23)26(31)29(25)32-16-4-11-27-12-14-28(15-13-27)22-8-3-6-18-5-1-2-7-21(18)22/h1-3,5-10,19-20,23-24H,4,11-17H2
InChIKeyRUFAUUMYKFPZQN-UHFFFAOYSA-N
XLogP3.09
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-naphthalen-1-ylpiperazin-1-yl)propoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[3-(4-naphthalen-1-ylpiperazin-1-yl)propoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 54582356) is 4-[3-(4-naphthalen-1-ylpiperazin-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-naphthalen-1-ylpiperazin-1-yl)propoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[3-(4-naphthalen-1-ylpiperazin-1-yl)propoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1C2C3C=CC(C3)C2C(=O)N1OCCCN1CCN(c2cccc3ccccc23)CC1.
What is the InChIKey of 4-[3-(4-naphthalen-1-ylpiperazin-1-yl)propoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is RUFAUUMYKFPZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c30-25-23-19-9-10-20(17-19)24(23)26(31)29(25)32-16-4-11-27-12-14-28(15-13-27)22-8-3-6-18-5-1-2-7-21(18)22/h1-3,5-10,19-20,23-24H,4,11-17H2.
What are the key properties of 4-[3-(4-naphthalen-1-ylpiperazin-1-yl)propoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[3-(4-naphthalen-1-ylpiperazin-1-yl)propoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 431.54 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-naphthalen-1-ylpiperazin-1-yl)propoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 54582356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).