[(2S)-6-(2-methylpropyl)-6-azaspiro[2.5]octan-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone

C25H37N3O — CID 125155810

IUPAC[(2S)-6-(2-methylpropyl)-6-azaspiro[2.5]octan-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
SMILESCC(C)CN1CCC2(CC1)C[C@@H]2C(=O)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C25H37N3O/c1-21(2)20-27-13-10-25(11-14-27)19-23(25)24(29)28-17-15-26(16-18-28)12-6-9-22-7-4-3-5-8-22/h3-9,21,23H,10-20H2,1-2H3/b9-6+/t23-/m1/s1
InChIKeyIQBWDHPQCUBOFV-MFJULSPGSA-N
MW395.59 g/mol
LogP3.60
Rot. Bonds6

About [(2S)-6-(2-methylpropyl)-6-azaspiro[2.5]octan-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone

[(2S)-6-(2-methylpropyl)-6-azaspiro[2.5]octan-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (PubChem CID 125155810) has the molecular formula C25H37N3O and a molecular weight of 395.59 g/mol. Its IUPAC name is [(2S)-6-(2-methylpropyl)-6-azaspiro[2.5]octan-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(2S)-6-(2-methylpropyl)-6-azaspiro[2.5]octan-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
PubChem CID125155810
Molecular FormulaC25H37N3O
Molecular Weight395.59 g/mol
Exact Mass395.29
IUPAC Name[(2S)-6-(2-methylpropyl)-6-azaspiro[2.5]octan-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
SMILESCC(C)CN1CCC2(CC1)C[C@@H]2C(=O)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C25H37N3O/c1-21(2)20-27-13-10-25(11-14-27)19-23(25)24(29)28-17-15-26(16-18-28)12-6-9-22-7-4-3-5-8-22/h3-9,21,23H,10-20H2,1-2H3/b9-6+/t23-/m1/s1
InChIKeyIQBWDHPQCUBOFV-MFJULSPGSA-N
XLogP3.60
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.59
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[6-[(4-methylphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 45189479
[6-[[5-(hydroxymethyl)furan-2-yl]methyl]-6-azaspiro[2.5]octan-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 118755961
[(2S)-1-methylazepan-2-yl]-[(2R)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]methanone
CID 124816871
[6-[(6-methyl-2-pyridinyl)methyl]-6-azaspiro[2.5]octan-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 126464966
3-phenyl-1-[(2R)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]prop-2-yn-1-one
CID 26359616
oxolan-2-yl-[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]methanone
CID 45212096
[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[(2R)-6-(thiophene-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]methanone
CID 26349772
(3S)-3-[(2R)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octane-6-carbonyl]-2,3-dihydroinden-1-one
CID 25290528
[6-(1,3-benzodioxol-5-ylmethyl)-6-azaspiro[2.5]octan-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 45166261
(4R)-4-[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octane-6-carbonyl]-1,3-thiazolidin-2-one
CID 45246665
(2R)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-ol
CID 95322641
1-methyl-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 110687297

Frequently Asked Questions

What is the IUPAC name of [(2S)-6-(2-methylpropyl)-6-azaspiro[2.5]octan-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The IUPAC name of [(2S)-6-(2-methylpropyl)-6-azaspiro[2.5]octan-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (CID 125155810) is [(2S)-6-(2-methylpropyl)-6-azaspiro[2.5]octan-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.
What is the SMILES notation for [(2S)-6-(2-methylpropyl)-6-azaspiro[2.5]octan-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The canonical SMILES for [(2S)-6-(2-methylpropyl)-6-azaspiro[2.5]octan-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is CC(C)CN1CCC2(CC1)C[C@@H]2C(=O)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of [(2S)-6-(2-methylpropyl)-6-azaspiro[2.5]octan-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The InChIKey is IQBWDHPQCUBOFV-MFJULSPGSA-N. The full InChI is InChI=1S/C25H37N3O/c1-21(2)20-27-13-10-25(11-14-27)19-23(25)24(29)28-17-15-26(16-18-28)12-6-9-22-7-4-3-5-8-22/h3-9,21,23H,10-20H2,1-2H3/b9-6+/t23-/m1/s1.
What are the key properties of [(2S)-6-(2-methylpropyl)-6-azaspiro[2.5]octan-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
[(2S)-6-(2-methylpropyl)-6-azaspiro[2.5]octan-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone has a molecular weight of 395.59 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-6-(2-methylpropyl)-6-azaspiro[2.5]octan-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is sourced from PubChem (CID 125155810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).