2-methyl-6-[1-[[3-(2-phenylethyl)cyclobuta-1,3-dien-1-yl]methyl]pyrazole-4-carbonyl]-2,6-diazaspiro[3.4]octane-8-carboxylic acid

C25H28N4O3 — CID 174287649

IUPAC2-methyl-6-[1-[[3-(2-phenylethyl)cyclobuta-1,3-dien-1-yl]methyl]pyrazole-4-carbonyl]-2,6-diazaspiro[3.4]octane-8-carboxylic acid
SMILESCN1CC2(C1)CN(C(=O)c1cnn(CC3=CC(CCc4ccccc4)=C3)c1)CC2C(=O)O
InChIInChI=1S/C25H28N4O3/c1-27-15-25(16-27)17-28(14-22(25)24(31)32)23(30)21-11-26-29(13-21)12-20-9-19(10-20)8-7-18-5-3-2-4-6-18/h2-6,9-11,13,22H,7-8,12,14-17H2,1H3,(H,31,32)
InChIKeyZXNROWZLCLRZHS-UHFFFAOYSA-N
MW432.52 g/mol
LogP2.47
Rot. Bonds7

About 2-methyl-6-[1-[[3-(2-phenylethyl)cyclobuta-1,3-dien-1-yl]methyl]pyrazole-4-carbonyl]-2,6-diazaspiro[3.4]octane-8-carboxylic acid

2-methyl-6-[1-[[3-(2-phenylethyl)cyclobuta-1,3-dien-1-yl]methyl]pyrazole-4-carbonyl]-2,6-diazaspiro[3.4]octane-8-carboxylic acid (PubChem CID 174287649) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 2-methyl-6-[1-[[3-(2-phenylethyl)cyclobuta-1,3-dien-1-yl]methyl]pyrazole-4-carbonyl]-2,6-diazaspiro[3.4]octane-8-carboxylic acid.

Molecular Properties

Compound Name2-methyl-6-[1-[[3-(2-phenylethyl)cyclobuta-1,3-dien-1-yl]methyl]pyrazole-4-carbonyl]-2,6-diazaspiro[3.4]octane-8-carboxylic acid
PubChem CID174287649
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name2-methyl-6-[1-[[3-(2-phenylethyl)cyclobuta-1,3-dien-1-yl]methyl]pyrazole-4-carbonyl]-2,6-diazaspiro[3.4]octane-8-carboxylic acid
SMILESCN1CC2(C1)CN(C(=O)c1cnn(CC3=CC(CCc4ccccc4)=C3)c1)CC2C(=O)O
InChIInChI=1S/C25H28N4O3/c1-27-15-25(16-27)17-28(14-22(25)24(31)32)23(30)21-11-26-29(13-21)12-20-9-19(10-20)8-7-18-5-3-2-4-6-18/h2-6,9-11,13,22H,7-8,12,14-17H2,1H3,(H,31,32)
InChIKeyZXNROWZLCLRZHS-UHFFFAOYSA-N
XLogP2.47
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-amino-7-(1-benzylpyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone
CID 170757873
(5S)-N-(1-benzoylpiperidin-3-yl)-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide
CID 164604898
(3R)-1-[(5S)-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]-N-cyclohexyl-N-methylpiperidine-3-carboxamide
CID 171594325
(1-benzylpyrazol-4-yl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 35763357
7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-(1,4-oxazepan-6-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide
CID 164603989
[3-[benzyl(methyl)amino]piperidin-1-yl]-(1-benzylpyrazol-4-yl)methanone
CID 45220798
(5S)-7-(1-benzylpyrazole-4-carbonyl)-N-[(3S)-1-(cyclohexylmethyl)piperidin-3-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide
CID 171593925
(5R)-7-(1-benzylpyrazole-4-carbonyl)-2-(2,2-dimethylcyclopropanecarbonyl)-N-[(2S,3R)-3-hydroxy-1-(methylamino)-1-oxobutan-2-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide
CID 164604102
(5S)-7-[1-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid
CID 170758513
[4-(1-benzylpyrazole-4-carbonyl)piperazin-1-yl]-cyclopropylmethanone
CID 46564681
(1-benzylpyrazol-4-yl)-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 51937170
(5S)-7-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid
CID 170758780

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[1-[[3-(2-phenylethyl)cyclobuta-1,3-dien-1-yl]methyl]pyrazole-4-carbonyl]-2,6-diazaspiro[3.4]octane-8-carboxylic acid?
The IUPAC name of 2-methyl-6-[1-[[3-(2-phenylethyl)cyclobuta-1,3-dien-1-yl]methyl]pyrazole-4-carbonyl]-2,6-diazaspiro[3.4]octane-8-carboxylic acid (CID 174287649) is 2-methyl-6-[1-[[3-(2-phenylethyl)cyclobuta-1,3-dien-1-yl]methyl]pyrazole-4-carbonyl]-2,6-diazaspiro[3.4]octane-8-carboxylic acid.
What is the SMILES notation for 2-methyl-6-[1-[[3-(2-phenylethyl)cyclobuta-1,3-dien-1-yl]methyl]pyrazole-4-carbonyl]-2,6-diazaspiro[3.4]octane-8-carboxylic acid?
The canonical SMILES for 2-methyl-6-[1-[[3-(2-phenylethyl)cyclobuta-1,3-dien-1-yl]methyl]pyrazole-4-carbonyl]-2,6-diazaspiro[3.4]octane-8-carboxylic acid is CN1CC2(C1)CN(C(=O)c1cnn(CC3=CC(CCc4ccccc4)=C3)c1)CC2C(=O)O.
What is the InChIKey of 2-methyl-6-[1-[[3-(2-phenylethyl)cyclobuta-1,3-dien-1-yl]methyl]pyrazole-4-carbonyl]-2,6-diazaspiro[3.4]octane-8-carboxylic acid?
The InChIKey is ZXNROWZLCLRZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-27-15-25(16-27)17-28(14-22(25)24(31)32)23(30)21-11-26-29(13-21)12-20-9-19(10-20)8-7-18-5-3-2-4-6-18/h2-6,9-11,13,22H,7-8,12,14-17H2,1H3,(H,31,32).
What are the key properties of 2-methyl-6-[1-[[3-(2-phenylethyl)cyclobuta-1,3-dien-1-yl]methyl]pyrazole-4-carbonyl]-2,6-diazaspiro[3.4]octane-8-carboxylic acid?
2-methyl-6-[1-[[3-(2-phenylethyl)cyclobuta-1,3-dien-1-yl]methyl]pyrazole-4-carbonyl]-2,6-diazaspiro[3.4]octane-8-carboxylic acid has a molecular weight of 432.52 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[1-[[3-(2-phenylethyl)cyclobuta-1,3-dien-1-yl]methyl]pyrazole-4-carbonyl]-2,6-diazaspiro[3.4]octane-8-carboxylic acid is sourced from PubChem (CID 174287649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).