(6S)-8-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one

C23H32N4O — CID 97148708

IUPAC(6S)-8-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
SMILESCCN1C[C@@]2(CCCN(Cc3ccccc3-n3nc(C)cc3C)C2)CCC1=O
InChIInChI=1S/C23H32N4O/c1-4-26-17-23(12-10-22(26)28)11-7-13-25(16-23)15-20-8-5-6-9-21(20)27-19(3)14-18(2)24-27/h5-6,8-9,14H,4,7,10-13,15-17H2,1-3H3/t23-/m0/s1
InChIKeyMZUXFLPLUUNPLM-QHCPKHFHSA-N
MW380.54 g/mol
LogP3.71
Rot. Bonds4

About (6S)-8-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one

(6S)-8-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 97148708) has the molecular formula C23H32N4O and a molecular weight of 380.54 g/mol. Its IUPAC name is (6S)-8-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name(6S)-8-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID97148708
Molecular FormulaC23H32N4O
Molecular Weight380.54 g/mol
Exact Mass380.26
IUPAC Name(6S)-8-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
SMILESCCN1C[C@@]2(CCCN(Cc3ccccc3-n3nc(C)cc3C)C2)CCC1=O
InChIInChI=1S/C23H32N4O/c1-4-26-17-23(12-10-22(26)28)11-7-13-25(16-23)15-20-8-5-6-9-21(20)27-19(3)14-18(2)24-27/h5-6,8-9,14H,4,7,10-13,15-17H2,1-3H3/t23-/m0/s1
InChIKeyMZUXFLPLUUNPLM-QHCPKHFHSA-N
XLogP3.71
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
CID 70778993
8-[(2-methoxyphenyl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 72870165
1-(2-ethylphenyl)-3,5-dimethylpyrazole
CID 39240354
(6S)-2-ethyl-8-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 95861391
(6R)-2-ethyl-8-(2-phenoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 95896690
8-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-phenylethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 72863973
8-[(2-amino-3-pyridinyl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70731550
8-(furan-2-ylmethyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 72846195
2-ethyl-8-[3-(hydroxymethyl)quinolin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70750032
(6S)-2-[(5-methylpyrazin-2-yl)methyl]-8-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 97119844
(6S)-2-benzyl-8-[(4-hydroxyphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 95872077
(6R)-2-(3-hydroxypropyl)-8-(quinolin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 96571260

Frequently Asked Questions

What is the IUPAC name of (6S)-8-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of (6S)-8-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one (CID 97148708) is (6S)-8-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for (6S)-8-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for (6S)-8-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one is CCN1C[C@@]2(CCCN(Cc3ccccc3-n3nc(C)cc3C)C2)CCC1=O.
What is the InChIKey of (6S)-8-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is MZUXFLPLUUNPLM-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H32N4O/c1-4-26-17-23(12-10-22(26)28)11-7-13-25(16-23)15-20-8-5-6-9-21(20)27-19(3)14-18(2)24-27/h5-6,8-9,14H,4,7,10-13,15-17H2,1-3H3/t23-/m0/s1.
What are the key properties of (6S)-8-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one?
(6S)-8-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 380.54 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-8-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97148708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).