7-[2-(4-phenylpiperazin-1-yl)ethyl]-6-oxaspiro[3.4]octan-5-one

C19H26N2O2 — CID 145040634

IUPAC7-[2-(4-phenylpiperazin-1-yl)ethyl]-6-oxaspiro[3.4]octan-5-one
SMILESO=C1OC(CCN2CCN(c3ccccc3)CC2)CC12CCC2
InChIInChI=1S/C19H26N2O2/c22-18-19(8-4-9-19)15-17(23-18)7-10-20-11-13-21(14-12-20)16-5-2-1-3-6-16/h1-3,5-6,17H,4,7-15H2
InChIKeyQLYWNKNHYOEXOB-UHFFFAOYSA-N
MW314.43 g/mol
LogP2.68
Rot. Bonds4

About 7-[2-(4-phenylpiperazin-1-yl)ethyl]-6-oxaspiro[3.4]octan-5-one

7-[2-(4-phenylpiperazin-1-yl)ethyl]-6-oxaspiro[3.4]octan-5-one (PubChem CID 145040634) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 7-[2-(4-phenylpiperazin-1-yl)ethyl]-6-oxaspiro[3.4]octan-5-one.

Molecular Properties

Compound Name7-[2-(4-phenylpiperazin-1-yl)ethyl]-6-oxaspiro[3.4]octan-5-one
PubChem CID145040634
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name7-[2-(4-phenylpiperazin-1-yl)ethyl]-6-oxaspiro[3.4]octan-5-one
SMILESO=C1OC(CCN2CCN(c3ccccc3)CC2)CC12CCC2
InChIInChI=1S/C19H26N2O2/c22-18-19(8-4-9-19)15-17(23-18)7-10-20-11-13-21(14-12-20)16-5-2-1-3-6-16/h1-3,5-6,17H,4,7-15H2
InChIKeyQLYWNKNHYOEXOB-UHFFFAOYSA-N
XLogP2.68
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-phenylpiperazin-1-yl)ethyl]-6-oxaspiro[3.4]octan-5-one?
The IUPAC name of 7-[2-(4-phenylpiperazin-1-yl)ethyl]-6-oxaspiro[3.4]octan-5-one (CID 145040634) is 7-[2-(4-phenylpiperazin-1-yl)ethyl]-6-oxaspiro[3.4]octan-5-one.
What is the SMILES notation for 7-[2-(4-phenylpiperazin-1-yl)ethyl]-6-oxaspiro[3.4]octan-5-one?
The canonical SMILES for 7-[2-(4-phenylpiperazin-1-yl)ethyl]-6-oxaspiro[3.4]octan-5-one is O=C1OC(CCN2CCN(c3ccccc3)CC2)CC12CCC2.
What is the InChIKey of 7-[2-(4-phenylpiperazin-1-yl)ethyl]-6-oxaspiro[3.4]octan-5-one?
The InChIKey is QLYWNKNHYOEXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2/c22-18-19(8-4-9-19)15-17(23-18)7-10-20-11-13-21(14-12-20)16-5-2-1-3-6-16/h1-3,5-6,17H,4,7-15H2.
What are the key properties of 7-[2-(4-phenylpiperazin-1-yl)ethyl]-6-oxaspiro[3.4]octan-5-one?
7-[2-(4-phenylpiperazin-1-yl)ethyl]-6-oxaspiro[3.4]octan-5-one has a molecular weight of 314.43 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-phenylpiperazin-1-yl)ethyl]-6-oxaspiro[3.4]octan-5-one is sourced from PubChem (CID 145040634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).