8-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

C20H32N4O3 — CID 72868644

IUPAC8-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCOCCN1CC2(CCCN(C(=O)CCc3n[nH]c(C)c3C)C2)CCC1=O
InChIInChI=1S/C20H32N4O3/c1-15-16(2)21-22-17(15)5-6-18(25)23-10-4-8-20(13-23)9-7-19(26)24(14-20)11-12-27-3/h4-14H2,1-3H3,(H,21,22)
InChIKeyNGJSQCQIXZACFX-UHFFFAOYSA-N
MW376.50 g/mol
LogP1.84
Rot. Bonds6

About 8-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

8-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 72868644) has the molecular formula C20H32N4O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is 8-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name8-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID72868644
Molecular FormulaC20H32N4O3
Molecular Weight376.50 g/mol
Exact Mass376.25
IUPAC Name8-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCOCCN1CC2(CCCN(C(=O)CCc3n[nH]c(C)c3C)C2)CCC1=O
InChIInChI=1S/C20H32N4O3/c1-15-16(2)21-22-17(15)5-6-18(25)23-10-4-8-20(13-23)9-7-19(26)24(14-20)11-12-27-3/h4-14H2,1-3H3,(H,21,22)
InChIKeyNGJSQCQIXZACFX-UHFFFAOYSA-N
XLogP1.84
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 8-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one (CID 72868644) is 8-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 8-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 8-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one is COCCN1CC2(CCCN(C(=O)CCc3n[nH]c(C)c3C)C2)CCC1=O.
What is the InChIKey of 8-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is NGJSQCQIXZACFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3/c1-15-16(2)21-22-17(15)5-6-18(25)23-10-4-8-20(13-23)9-7-19(26)24(14-20)11-12-27-3/h4-14H2,1-3H3,(H,21,22).
What are the key properties of 8-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one?
8-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 376.50 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72868644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).