1-[2-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-yn-1-one

C26H32N4O2 — CID 3736876

IUPAC1-[2-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-yn-1-one
SMILESCc1cc(C(=O)N2CCC3(CCN(C(=O)C#Cc4ccccc4)CC3)C2)n(C(C)(C)C)n1
InChIInChI=1S/C26H32N4O2/c1-20-18-22(30(27-20)25(2,3)4)24(32)29-17-14-26(19-29)12-15-28(16-13-26)23(31)11-10-21-8-6-5-7-9-21/h5-9,18H,12-17,19H2,1-4H3
InChIKeyXMNARJALFAEYPN-UHFFFAOYSA-N
MW432.57 g/mol
LogP3.45
Rot. Bonds1

About 1-[2-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-yn-1-one

1-[2-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-yn-1-one (PubChem CID 3736876) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 1-[2-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-yn-1-one.

Molecular Properties

Compound Name1-[2-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-yn-1-one
PubChem CID3736876
Molecular FormulaC26H32N4O2
Molecular Weight432.57 g/mol
Exact Mass432.25
IUPAC Name1-[2-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-yn-1-one
SMILESCc1cc(C(=O)N2CCC3(CCN(C(=O)C#Cc4ccccc4)CC3)C2)n(C(C)(C)C)n1
InChIInChI=1S/C26H32N4O2/c1-20-18-22(30(27-20)25(2,3)4)24(32)29-17-14-26(19-29)12-15-28(16-13-26)23(31)11-10-21-8-6-5-7-9-21/h5-9,18H,12-17,19H2,1-4H3
InChIKeyXMNARJALFAEYPN-UHFFFAOYSA-N
XLogP3.45
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-(2-chloro-6-methoxy-4-pyridinyl)methanone
CID 3717167
methyl 3-[(2-methylpropan-2-yl)oxy]-2-[[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]propanoate
CID 5011056
N-(3,5-dimethylphenyl)-2-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide
CID 3565216
methyl 4-methyl-2-[[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]pentanoate
CID 3718479
N-[6-[8-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]-4-methoxy-2,6-dimethylbenzamide
CID 66700654
1-[2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-yn-1-one
CID 3775847
N-[2-chloro-6-(trifluoromethyl)phenyl]-8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-2-carboxamide
CID 3809085
1-[2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-yn-1-one
CID 3596740
(2R)-N-(3,5-dimethylphenyl)-6-(3-phenylprop-2-ynoyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 42248101
1-(3-phenylprop-2-ynoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63145426
[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(2-tert-butyl-5-methylpyrazol-3-yl)methanone
CID 42691706
N-[(2S)-1-oxo-1-[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-thiophen-2-ylpropan-2-yl]acetamide
CID 74224878

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-yn-1-one?
The IUPAC name of 1-[2-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-yn-1-one (CID 3736876) is 1-[2-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-yn-1-one.
What is the SMILES notation for 1-[2-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-yn-1-one?
The canonical SMILES for 1-[2-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-yn-1-one is Cc1cc(C(=O)N2CCC3(CCN(C(=O)C#Cc4ccccc4)CC3)C2)n(C(C)(C)C)n1.
What is the InChIKey of 1-[2-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-yn-1-one?
The InChIKey is XMNARJALFAEYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2/c1-20-18-22(30(27-20)25(2,3)4)24(32)29-17-14-26(19-29)12-15-28(16-13-26)23(31)11-10-21-8-6-5-7-9-21/h5-9,18H,12-17,19H2,1-4H3.
What are the key properties of 1-[2-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-yn-1-one?
1-[2-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-yn-1-one has a molecular weight of 432.57 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-yn-1-one is sourced from PubChem (CID 3736876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).