[(2S)-1-methylazepan-2-yl]-[(2R)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]methanone

C29H42N4O2 — CID 124816871

IUPAC[(2S)-1-methylazepan-2-yl]-[(2R)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]methanone
SMILESCN1CCCCC[C@H]1C(=O)N1CCC2(CC1)C[C@H]2C(=O)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C29H42N4O2/c1-30-15-7-3-6-12-26(30)28(35)32-17-13-29(14-18-32)23-25(29)27(34)33-21-19-31(20-22-33)16-8-11-24-9-4-2-5-10-24/h2,4-5,8-11,25-26H,3,6-7,12-23H2,1H3/b11-8+/t25-,26-/m0/s1
InChIKeyJPVMETMUNBNBFZ-WMLILJHUSA-N
MW478.68 g/mol
LogP3.35
Rot. Bonds5

About [(2S)-1-methylazepan-2-yl]-[(2R)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]methanone

[(2S)-1-methylazepan-2-yl]-[(2R)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]methanone (PubChem CID 124816871) has the molecular formula C29H42N4O2 and a molecular weight of 478.68 g/mol. Its IUPAC name is [(2S)-1-methylazepan-2-yl]-[(2R)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]methanone.

Molecular Properties

Compound Name[(2S)-1-methylazepan-2-yl]-[(2R)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]methanone
PubChem CID124816871
Molecular FormulaC29H42N4O2
Molecular Weight478.68 g/mol
Exact Mass478.33
IUPAC Name[(2S)-1-methylazepan-2-yl]-[(2R)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]methanone
SMILESCN1CCCCC[C@H]1C(=O)N1CCC2(CC1)C[C@H]2C(=O)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C29H42N4O2/c1-30-15-7-3-6-12-26(30)28(35)32-17-13-29(14-18-32)23-25(29)27(34)33-21-19-31(20-22-33)16-8-11-24-9-4-2-5-10-24/h2,4-5,8-11,25-26H,3,6-7,12-23H2,1H3/b11-8+/t25-,26-/m0/s1
InChIKeyJPVMETMUNBNBFZ-WMLILJHUSA-N
XLogP3.35
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.68
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-methylazepan-2-yl]-[(2R)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]methanone with MolForge

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Related Compounds

[(2S)-6-(2-methylpropyl)-6-azaspiro[2.5]octan-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 125155810
oxolan-2-yl-[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]methanone
CID 45212096
(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
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
[6-[(4-methylphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 45189479
[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-[[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
1-methyl-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 110687297
[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
cyclobutyl-[4-(3-phenylprop-2-enyl)-1,4-diazepan-1-yl]methanone
CID 171335990

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-methylazepan-2-yl]-[(2R)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]methanone?
The IUPAC name of [(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) is [(2S)-1-methylazepan-2-yl]-[(2R)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]methanone.
What is the SMILES notation for [(2S)-1-methylazepan-2-yl]-[(2R)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]methanone?
The canonical SMILES for [(2S)-1-methylazepan-2-yl]-[(2R)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]methanone is CN1CCCCC[C@H]1C(=O)N1CCC2(CC1)C[C@H]2C(=O)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of [(2S)-1-methylazepan-2-yl]-[(2R)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]methanone?
The InChIKey is JPVMETMUNBNBFZ-WMLILJHUSA-N. The full InChI is InChI=1S/C29H42N4O2/c1-30-15-7-3-6-12-26(30)28(35)32-17-13-29(14-18-32)23-25(29)27(34)33-21-19-31(20-22-33)16-8-11-24-9-4-2-5-10-24/h2,4-5,8-11,25-26H,3,6-7,12-23H2,1H3/b11-8+/t25-,26-/m0/s1.
What are the key properties of [(2S)-1-methylazepan-2-yl]-[(2R)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]methanone?
[(2S)-1-methylazepan-2-yl]-[(2R)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]methanone has a molecular weight of 478.68 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-methylazepan-2-yl]-[(2R)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]methanone is sourced from PubChem (CID 124816871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).