2-(1,3-dimethylpyrazol-4-yl)-1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone;formic acid

C22H36N4O5 — CID 172897528

IUPAC2-(1,3-dimethylpyrazol-4-yl)-1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone;formic acid
SMILESCc1nn(C)cc1CC(=O)N1CCC2(CC1)CC(O)CN(C1CCOCC1)C2.O=CO
InChIInChI=1S/C21H34N4O3.CH2O2/c1-16-17(13-23(2)22-16)11-20(27)24-7-5-21(6-8-24)12-19(26)14-25(15-21)18-3-9-28-10-4-18;2-1-3/h13,18-19,26H,3-12,14-15H2,1-2H3;1H,(H,2,3)
InChIKeyMILYJSATFHZPRF-UHFFFAOYSA-N
MW436.55 g/mol
LogP0.83
Rot. Bonds3

About 2-(1,3-dimethylpyrazol-4-yl)-1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone;formic acid

2-(1,3-dimethylpyrazol-4-yl)-1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone;formic acid (PubChem CID 172897528) has the molecular formula C22H36N4O5 and a molecular weight of 436.55 g/mol. Its IUPAC name is 2-(1,3-dimethylpyrazol-4-yl)-1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone;formic acid.

Molecular Properties

Compound Name2-(1,3-dimethylpyrazol-4-yl)-1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone;formic acid
PubChem CID172897528
Molecular FormulaC22H36N4O5
Molecular Weight436.55 g/mol
Exact Mass436.27
IUPAC Name2-(1,3-dimethylpyrazol-4-yl)-1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone;formic acid
SMILESCc1nn(C)cc1CC(=O)N1CCC2(CC1)CC(O)CN(C1CCOCC1)C2.O=CO
InChIInChI=1S/C21H34N4O3.CH2O2/c1-16-17(13-23(2)22-16)11-20(27)24-7-5-21(6-8-24)12-19(26)14-25(15-21)18-3-9-28-10-4-18;2-1-3/h13,18-19,26H,3-12,14-15H2,1-2H3;1H,(H,2,3)
InChIKeyMILYJSATFHZPRF-UHFFFAOYSA-N
XLogP0.83
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 171906400
(3,5-dimethylimidazol-4-yl)-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 171912358
1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 171915834
[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-(3-methylthiophen-2-yl)methanone
CID 171915962
[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 171910424
(5-fluoro-2-pyridinyl)-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 171914263
[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-quinolin-2-ylmethanone
CID 171911330
2-(1,3-dimethylpyrazol-4-yl)-1-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]ethanone
CID 164698084
(3S,4S)-4-benzyl-1-[2-(1,3-dimethylpyrazol-4-yl)acetyl]-3-hydroxypiperidine-4-carboxylic acid
CID 164693422
2-(1,3-dimethylpyrazol-4-yl)-1-[4-[2-(methylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]ethanone;formic acid
CID 166599346
[2-[(1,3-dimethylpyrazol-4-yl)methyl]-2-azaspiro[4.4]nonan-9-yl]-morpholin-4-ylmethanone
CID 131645555
2-[8-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-2,8-diazaspiro[4.5]decan-2-yl]-1-morpholin-4-ylethanone
CID 146070875

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethylpyrazol-4-yl)-1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone;formic acid?
The IUPAC name of 2-(1,3-dimethylpyrazol-4-yl)-1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone;formic acid (CID 172897528) is 2-(1,3-dimethylpyrazol-4-yl)-1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone;formic acid.
What is the SMILES notation for 2-(1,3-dimethylpyrazol-4-yl)-1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone;formic acid?
The canonical SMILES for 2-(1,3-dimethylpyrazol-4-yl)-1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone;formic acid is Cc1nn(C)cc1CC(=O)N1CCC2(CC1)CC(O)CN(C1CCOCC1)C2.O=CO.
What is the InChIKey of 2-(1,3-dimethylpyrazol-4-yl)-1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone;formic acid?
The InChIKey is MILYJSATFHZPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3.CH2O2/c1-16-17(13-23(2)22-16)11-20(27)24-7-5-21(6-8-24)12-19(26)14-25(15-21)18-3-9-28-10-4-18;2-1-3/h13,18-19,26H,3-12,14-15H2,1-2H3;1H,(H,2,3).
What are the key properties of 2-(1,3-dimethylpyrazol-4-yl)-1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone;formic acid?
2-(1,3-dimethylpyrazol-4-yl)-1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone;formic acid has a molecular weight of 436.55 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethylpyrazol-4-yl)-1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone;formic acid is sourced from PubChem (CID 172897528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).