[(2S)-6-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone

C26H35N5O2 — CID 125164187

IUPAC[(2S)-6-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCC(C)Cc1cc(C(=O)N2CCC3(CC2)C[C@@H]3C(=O)N2CCN(c3ccccc3)CC2)n[nH]1
InChIInChI=1S/C26H35N5O2/c1-19(2)16-20-17-23(28-27-20)25(33)30-10-8-26(9-11-30)18-22(26)24(32)31-14-12-29(13-15-31)21-6-4-3-5-7-21/h3-7,17,19,22H,8-16,18H2,1-2H3,(H,27,28)/t22-/m1/s1
InChIKeyXZOYAGZTAMAYJZ-JOCHJYFZSA-N
MW449.60 g/mol
LogP3.20
Rot. Bonds5

About [(2S)-6-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone

[(2S)-6-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 125164187) has the molecular formula C26H35N5O2 and a molecular weight of 449.60 g/mol. Its IUPAC name is [(2S)-6-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(2S)-6-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID125164187
Molecular FormulaC26H35N5O2
Molecular Weight449.60 g/mol
Exact Mass449.28
IUPAC Name[(2S)-6-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCC(C)Cc1cc(C(=O)N2CCC3(CC2)C[C@@H]3C(=O)N2CCN(c3ccccc3)CC2)n[nH]1
InChIInChI=1S/C26H35N5O2/c1-19(2)16-20-17-23(28-27-20)25(33)30-10-8-26(9-11-30)18-22(26)24(32)31-14-12-29(13-15-31)21-6-4-3-5-7-21/h3-7,17,19,22H,8-16,18H2,1-2H3,(H,27,28)/t22-/m1/s1
InChIKeyXZOYAGZTAMAYJZ-JOCHJYFZSA-N
XLogP3.20
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(1H-indol-3-yl)ethyl]-6-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 45188496
[6-(4-morpholin-4-ylbenzoyl)-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 45173328
(5-tert-butyl-1H-pyrazol-3-yl)-(4-phenylpiperazin-1-yl)methanone
CID 110853153
[6-[(2-hydroxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 126465552
[5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-diazepan-1-yl]methanone
CID 138382055
[5-(2-methylpropyl)-1H-pyrazol-3-yl]-[2-(3-phenylpropyl)morpholin-4-yl]methanone
CID 56863689
(2R)-1-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119371130
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone
CID 55789875
[(2R)-6-[(2-chloro-4,5-dimethoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 26360879
piperidin-1-yl-[6-(5-propan-2-yl-1,2-oxazole-3-carbonyl)-6-azaspiro[2.5]octan-2-yl]methanone
CID 119043229
2-(2-hydroxyethyl)-9-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72884759
N-(4-ethoxyphenyl)-3-(4-phenylpiperazine-1-carbonyl)-1H-pyrazole-5-sulfonamide
CID 46297855

Frequently Asked Questions

What is the IUPAC name of [(2S)-6-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [(2S)-6-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone (CID 125164187) is [(2S)-6-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [(2S)-6-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [(2S)-6-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone is CC(C)Cc1cc(C(=O)N2CCC3(CC2)C[C@@H]3C(=O)N2CCN(c3ccccc3)CC2)n[nH]1.
What is the InChIKey of [(2S)-6-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is XZOYAGZTAMAYJZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H35N5O2/c1-19(2)16-20-17-23(28-27-20)25(33)30-10-8-26(9-11-30)18-22(26)24(32)31-14-12-29(13-15-31)21-6-4-3-5-7-21/h3-7,17,19,22H,8-16,18H2,1-2H3,(H,27,28)/t22-/m1/s1.
What are the key properties of [(2S)-6-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone?
[(2S)-6-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 449.60 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-6-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 125164187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).