2-(2-hydroxyethyl)-9-(2-pyrazol-1-ylbutanoyl)-2,9-diazaspiro[5.5]undecan-3-one

C18H28N4O3 — CID 72846712

IUPAC2-(2-hydroxyethyl)-9-(2-pyrazol-1-ylbutanoyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCCC(C(=O)N1CCC2(CCC(=O)N(CCO)C2)CC1)n1cccn1
InChIInChI=1S/C18H28N4O3/c1-2-15(22-9-3-8-19-22)17(25)20-10-6-18(7-11-20)5-4-16(24)21(14-18)12-13-23/h3,8-9,15,23H,2,4-7,10-14H2,1H3
InChIKeyNFEAHJPAPIUMKW-UHFFFAOYSA-N
MW348.45 g/mol
LogP1.06
Rot. Bonds5

About 2-(2-hydroxyethyl)-9-(2-pyrazol-1-ylbutanoyl)-2,9-diazaspiro[5.5]undecan-3-one

2-(2-hydroxyethyl)-9-(2-pyrazol-1-ylbutanoyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72846712) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-9-(2-pyrazol-1-ylbutanoyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-(2-hydroxyethyl)-9-(2-pyrazol-1-ylbutanoyl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID72846712
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name2-(2-hydroxyethyl)-9-(2-pyrazol-1-ylbutanoyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCCC(C(=O)N1CCC2(CCC(=O)N(CCO)C2)CC1)n1cccn1
InChIInChI=1S/C18H28N4O3/c1-2-15(22-9-3-8-19-22)17(25)20-10-6-18(7-11-20)5-4-16(24)21(14-18)12-13-23/h3,8-9,15,23H,2,4-7,10-14H2,1H3
InChIKeyNFEAHJPAPIUMKW-UHFFFAOYSA-N
XLogP1.06
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(dimethylamino)ethyl]-9-[(2S)-2-pyrazol-1-ylbutanoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97112348
9-[(2S)-2-pyrazol-1-ylbutanoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 97134429
9-(2-pyrazol-1-ylpropanoyl)-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72859036
2-(2-hydroxyethyl)-9-[(2R)-2-phenylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97119810
8-(2-pyrazol-1-ylbutanoyl)-2,8-diazaspiro[4.5]decan-3-one
CID 70720442
2-(3-hydroxypropyl)-9-[(2R)-2-phenylbutanoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97110647
8-(2-pyrazol-1-ylbutanoyl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one
CID 72848540
1-methyl-1'-[(2S)-2-pyrazol-1-ylbutanoyl]spiro[indole-3,4'-piperidine]-2-one
CID 97122726
2-(2-hydroxyethyl)-9-[3-(2-methylimidazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 86284845
9-[(2R)-2-hydroxybutanoyl]-2-(3-imidazol-1-ylpropyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 97136061
9-[(2R)-2-hydroxybutanoyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 97122526
4-phenyl-1-[(2R)-2-pyrazol-1-ylbutanoyl]piperidine-4-carbonitrile
CID 97140404

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyl)-9-(2-pyrazol-1-ylbutanoyl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-(2-hydroxyethyl)-9-(2-pyrazol-1-ylbutanoyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 72846712) is 2-(2-hydroxyethyl)-9-(2-pyrazol-1-ylbutanoyl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-(2-hydroxyethyl)-9-(2-pyrazol-1-ylbutanoyl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-(2-hydroxyethyl)-9-(2-pyrazol-1-ylbutanoyl)-2,9-diazaspiro[5.5]undecan-3-one is CCC(C(=O)N1CCC2(CCC(=O)N(CCO)C2)CC1)n1cccn1.
What is the InChIKey of 2-(2-hydroxyethyl)-9-(2-pyrazol-1-ylbutanoyl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is NFEAHJPAPIUMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-2-15(22-9-3-8-19-22)17(25)20-10-6-18(7-11-20)5-4-16(24)21(14-18)12-13-23/h3,8-9,15,23H,2,4-7,10-14H2,1H3.
What are the key properties of 2-(2-hydroxyethyl)-9-(2-pyrazol-1-ylbutanoyl)-2,9-diazaspiro[5.5]undecan-3-one?
2-(2-hydroxyethyl)-9-(2-pyrazol-1-ylbutanoyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 348.45 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)-9-(2-pyrazol-1-ylbutanoyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72846712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).