(6S)-2-ethyl-8-(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

C21H26N4O3 — CID 95870108

IUPAC(6S)-2-ethyl-8-(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCCN1C[C@]2(CCCN(C(=O)c3cc(=O)n(-c4ccccc4)[nH]3)C2)CCC1=O
InChIInChI=1S/C21H26N4O3/c1-2-23-14-21(11-9-18(23)26)10-6-12-24(15-21)20(28)17-13-19(27)25(22-17)16-7-4-3-5-8-16/h3-5,7-8,13,22H,2,6,9-12,14-15H2,1H3/t21-/m0/s1
InChIKeyVNNMMQGFJDNCSN-NRFANRHFSA-N
MW382.46 g/mol
LogP2.03
Rot. Bonds3

About (6S)-2-ethyl-8-(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

(6S)-2-ethyl-8-(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 95870108) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is (6S)-2-ethyl-8-(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name(6S)-2-ethyl-8-(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID95870108
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name(6S)-2-ethyl-8-(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCCN1C[C@]2(CCCN(C(=O)c3cc(=O)n(-c4ccccc4)[nH]3)C2)CCC1=O
InChIInChI=1S/C21H26N4O3/c1-2-23-14-21(11-9-18(23)26)10-6-12-24(15-21)20(28)17-13-19(27)25(22-17)16-7-4-3-5-8-16/h3-5,7-8,13,22H,2,6,9-12,14-15H2,1H3/t21-/m0/s1
InChIKeyVNNMMQGFJDNCSN-NRFANRHFSA-N
XLogP2.03
TPSA78.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 118792475
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CID 70740637
(6R)-2-ethyl-8-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 96575497
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CID 95880614
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CID 96574038
5-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-carbonyl)-2-phenyl-1H-pyrazol-3-one
CID 135103992
(6R)-2-ethyl-8-[2-(2-hydroxyphenoxy)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 95881198
(6R)-8-(1H-imidazole-2-carbonyl)-2-(2-phenylethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 97122794
(6S)-2-ethyl-8-(2-pyridin-4-ylpyrimidine-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
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5-[(6S)-2-ethyl-3-oxo-2,8-diazaspiro[5.5]undecane-8-carbonyl]-4-methyl-2-oxo-1H-pyridine-3-carbonitrile
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(6R,11S)-11-hydroxy-8-(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-1-one
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Frequently Asked Questions

What is the IUPAC name of (6S)-2-ethyl-8-(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of (6S)-2-ethyl-8-(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one (CID 95870108) is (6S)-2-ethyl-8-(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for (6S)-2-ethyl-8-(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for (6S)-2-ethyl-8-(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one is CCN1C[C@]2(CCCN(C(=O)c3cc(=O)n(-c4ccccc4)[nH]3)C2)CCC1=O.
What is the InChIKey of (6S)-2-ethyl-8-(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is VNNMMQGFJDNCSN-NRFANRHFSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-2-23-14-21(11-9-18(23)26)10-6-12-24(15-21)20(28)17-13-19(27)25(22-17)16-7-4-3-5-8-16/h3-5,7-8,13,22H,2,6,9-12,14-15H2,1H3/t21-/m0/s1.
What are the key properties of (6S)-2-ethyl-8-(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
(6S)-2-ethyl-8-(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 382.46 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-ethyl-8-(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 95870108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).