1-[2-(4-benzylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]-3-phenylpropan-1-one

C28H35N3O2 — CID 126466867

IUPAC1-[2-(4-benzylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCC2(CC1)CC2C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C28H35N3O2/c32-26(12-11-23-7-3-1-4-8-23)30-15-13-28(14-16-30)21-25(28)27(33)31-19-17-29(18-20-31)22-24-9-5-2-6-10-24/h1-10,25H,11-22H2
InChIKeyHYNDANGEQHIRQT-UHFFFAOYSA-N
MW445.61 g/mol
LogP3.59
Rot. Bonds6

About 1-[2-(4-benzylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]-3-phenylpropan-1-one

1-[2-(4-benzylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]-3-phenylpropan-1-one (PubChem CID 126466867) has the molecular formula C28H35N3O2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 1-[2-(4-benzylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[2-(4-benzylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]-3-phenylpropan-1-one
PubChem CID126466867
Molecular FormulaC28H35N3O2
Molecular Weight445.61 g/mol
Exact Mass445.27
IUPAC Name1-[2-(4-benzylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCC2(CC1)CC2C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C28H35N3O2/c32-26(12-11-23-7-3-1-4-8-23)30-15-13-28(14-16-30)21-25(28)27(33)31-19-17-29(18-20-31)22-24-9-5-2-6-10-24/h1-10,25H,11-22H2
InChIKeyHYNDANGEQHIRQT-UHFFFAOYSA-N
XLogP3.59
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-benzylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[2-(4-benzylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]-3-phenylpropan-1-one (CID 126466867) is 1-[2-(4-benzylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[2-(4-benzylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[2-(4-benzylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]-3-phenylpropan-1-one is O=C(CCc1ccccc1)N1CCC2(CC1)CC2C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-[2-(4-benzylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]-3-phenylpropan-1-one?
The InChIKey is HYNDANGEQHIRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O2/c32-26(12-11-23-7-3-1-4-8-23)30-15-13-28(14-16-30)21-25(28)27(33)31-19-17-29(18-20-31)22-24-9-5-2-6-10-24/h1-10,25H,11-22H2.
What are the key properties of 1-[2-(4-benzylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]-3-phenylpropan-1-one?
1-[2-(4-benzylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]-3-phenylpropan-1-one has a molecular weight of 445.61 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-benzylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 126466867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).