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

C29H37N3O — CID 45189479

IUPAC[6-[(4-methylphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
SMILESCc1ccc(CN2CCC3(CC2)CC3C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIInChI=1S/C29H37N3O/c1-24-9-11-26(12-10-24)23-31-16-13-29(14-17-31)22-27(29)28(33)32-20-18-30(19-21-32)15-5-8-25-6-3-2-4-7-25/h2-12,27H,13-23H2,1H3/b8-5+
InChIKeySLDOQADMMVUDTC-VMPITWQZSA-N
MW443.64 g/mol
LogP4.45
Rot. Bonds6

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

[6-[(4-methylphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (PubChem CID 45189479) has the molecular formula C29H37N3O and a molecular weight of 443.64 g/mol. Its IUPAC name is [6-[(4-methylphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[6-[(4-methylphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
PubChem CID45189479
Molecular FormulaC29H37N3O
Molecular Weight443.64 g/mol
Exact Mass443.29
IUPAC Name[6-[(4-methylphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
SMILESCc1ccc(CN2CCC3(CC2)CC3C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIInChI=1S/C29H37N3O/c1-24-9-11-26(12-10-24)23-31-16-13-29(14-17-31)22-27(29)28(33)32-20-18-30(19-21-32)15-5-8-25-6-3-2-4-7-25/h2-12,27H,13-23H2,1H3/b8-5+
InChIKeySLDOQADMMVUDTC-VMPITWQZSA-N
XLogP4.45
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.64
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [6-[(4-methylphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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
[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
[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
[(2S)-6-(2-methylpropyl)-6-azaspiro[2.5]octan-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 125155810
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
[(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
[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
(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
1-[2-(4-benzylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]-3-phenylpropan-1-one
CID 126466867
(4-benzylpiperazin-1-yl)-[6-[(2,4,5-trimethoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]methanone
CID 45174378

Frequently Asked Questions

What is the IUPAC name of [6-[(4-methylphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The IUPAC name of [6-[(4-methylphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (CID 45189479) is [6-[(4-methylphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.
What is the SMILES notation for [6-[(4-methylphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The canonical SMILES for [6-[(4-methylphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is Cc1ccc(CN2CCC3(CC2)CC3C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1.
What is the InChIKey of [6-[(4-methylphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The InChIKey is SLDOQADMMVUDTC-VMPITWQZSA-N. The full InChI is InChI=1S/C29H37N3O/c1-24-9-11-26(12-10-24)23-31-16-13-29(14-17-31)22-27(29)28(33)32-20-18-30(19-21-32)15-5-8-25-6-3-2-4-7-25/h2-12,27H,13-23H2,1H3/b8-5+.
What are the key properties of [6-[(4-methylphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
[6-[(4-methylphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone has a molecular weight of 443.64 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4-methylphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is sourced from PubChem (CID 45189479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).