4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C22H27N3O3 — CID 2906056

IUPAC4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C(CN1C(=O)C2C3CCC(C3)C2C1=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H27N3O3/c26-18(24-10-8-23(9-11-24)13-15-4-2-1-3-5-15)14-25-21(27)19-16-6-7-17(12-16)20(19)22(25)28/h1-5,16-17,19-20H,6-14H2
InChIKeyAYACCIVVNHUZME-UHFFFAOYSA-N
MW381.48 g/mol
LogP1.36
Rot. Bonds4

About 4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 2906056) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID2906056
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C(CN1C(=O)C2C3CCC(C3)C2C1=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H27N3O3/c26-18(24-10-8-23(9-11-24)13-15-4-2-1-3-5-15)14-25-21(27)19-16-6-7-17(12-16)20(19)22(25)28/h1-5,16-17,19-20H,6-14H2
InChIKeyAYACCIVVNHUZME-UHFFFAOYSA-N
XLogP1.36
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of 4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 2906056) is 4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for 4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for 4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is O=C(CN1C(=O)C2C3CCC(C3)C2C1=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is AYACCIVVNHUZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c26-18(24-10-8-23(9-11-24)13-15-4-2-1-3-5-15)14-25-21(27)19-16-6-7-17(12-16)20(19)22(25)28/h1-5,16-17,19-20H,6-14H2.
What are the key properties of 4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 381.48 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 2906056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).