9-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

C21H34N4O3 — CID 72932656

IUPAC9-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCOCCCN1CC2(CCC1=O)CCN(C(=O)CCc1n[nH]c(C)c1C)CC2
InChIInChI=1S/C21H34N4O3/c1-16-17(2)22-23-18(16)5-6-19(26)24-12-9-21(10-13-24)8-7-20(27)25(15-21)11-4-14-28-3/h4-15H2,1-3H3,(H,22,23)
InChIKeyTXUZLVQRJLADFO-UHFFFAOYSA-N
MW390.53 g/mol
LogP2.23
Rot. Bonds7

About 9-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

9-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72932656) has the molecular formula C21H34N4O3 and a molecular weight of 390.53 g/mol. Its IUPAC name is 9-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID72932656
Molecular FormulaC21H34N4O3
Molecular Weight390.53 g/mol
Exact Mass390.26
IUPAC Name9-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCOCCCN1CC2(CCC1=O)CCN(C(=O)CCc1n[nH]c(C)c1C)CC2
InChIInChI=1S/C21H34N4O3/c1-16-17(2)22-23-18(16)5-6-19(26)24-12-9-21(10-13-24)8-7-20(27)25(15-21)11-4-14-28-3/h4-15H2,1-3H3,(H,22,23)
InChIKeyTXUZLVQRJLADFO-UHFFFAOYSA-N
XLogP2.23
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97129189
2-(3-methoxypropyl)-9-[2-(4-methylphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72904809
2-(3-methoxypropyl)-9-(2-phenylacetyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72926962
9-(5-ethyl-1H-pyrazole-3-carbonyl)-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72866706
9-[2-(2,5-dimethylphenyl)acetyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72882721
1-[2-[2-(3-methoxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-2-oxoethyl]pyrimidine-2,4-dione
CID 72921293
2-(2-methoxyethyl)-9-[3-(4-methylpyrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72905510
2-(3-methoxypropyl)-8-[3-(4-methylpyrazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
CID 72851928
2-(3-methoxypropyl)-9-[2-(2-methylimidazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72934308
9-(3-hydroxybenzoyl)-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72905387
2-(3-methoxypropyl)-N-(3-methylphenyl)-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
CID 70787450
9-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72936680

Frequently Asked Questions

What is the IUPAC name of 9-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 72932656) is 9-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one is COCCCN1CC2(CCC1=O)CCN(C(=O)CCc1n[nH]c(C)c1C)CC2.
What is the InChIKey of 9-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is TXUZLVQRJLADFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3/c1-16-17(2)22-23-18(16)5-6-19(26)24-12-9-21(10-13-24)8-7-20(27)25(15-21)11-4-14-28-3/h4-15H2,1-3H3,(H,22,23).
What are the key properties of 9-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one?
9-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 390.53 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72932656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).