(5S)-7-(2-cyclohexylethyl)-2-[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

C22H34N4O3 — CID 126436472

IUPAC(5S)-7-(2-cyclohexylethyl)-2-[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
SMILESCc1[nH][nH]c(=O)c1CC(=O)N1CC[C@@]2(CCCN(CCC3CCCCC3)C2=O)C1
InChIInChI=1S/C22H34N4O3/c1-16-18(20(28)24-23-16)14-19(27)26-13-10-22(15-26)9-5-11-25(21(22)29)12-8-17-6-3-2-4-7-17/h17H,2-15H2,1H3,(H2,23,24,28)/t22-/m0/s1
InChIKeyWOYSISAONXWMSD-QFIPXVFZSA-N
MW402.54 g/mol
LogP2.37
Rot. Bonds5

About (5S)-7-(2-cyclohexylethyl)-2-[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

(5S)-7-(2-cyclohexylethyl)-2-[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one (PubChem CID 126436472) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is (5S)-7-(2-cyclohexylethyl)-2-[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name(5S)-7-(2-cyclohexylethyl)-2-[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
PubChem CID126436472
Molecular FormulaC22H34N4O3
Molecular Weight402.54 g/mol
Exact Mass402.26
IUPAC Name(5S)-7-(2-cyclohexylethyl)-2-[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
SMILESCc1[nH][nH]c(=O)c1CC(=O)N1CC[C@@]2(CCCN(CCC3CCCCC3)C2=O)C1
InChIInChI=1S/C22H34N4O3/c1-16-18(20(28)24-23-16)14-19(27)26-13-10-22(15-26)9-5-11-25(21(22)29)12-8-17-6-3-2-4-7-17/h17H,2-15H2,1H3,(H2,23,24,28)/t22-/m0/s1
InChIKeyWOYSISAONXWMSD-QFIPXVFZSA-N
XLogP2.37
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (5S)-7-(2-cyclohexylethyl)-2-[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one with MolForge

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Related Compounds

7-(2-cyclohexylethyl)-2-(2-methylsulfanylacetyl)-2,7-diazaspiro[4.5]decan-6-one
CID 45226798
(5S)-7-(2-cyclohexylethyl)-2-methylsulfonyl-2,7-diazaspiro[4.5]decan-6-one
CID 42465599
(5R)-7-(2-cyclohexylethyl)-2-(furan-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
CID 25453422
(5S)-7-(2-cyclohexylethyl)-2-(furan-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
CID 25453417
N-[2-[(5S)-7-(cyclohexylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]acetamide
CID 26405192
7-(2-cyclohexylethyl)-2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-6-one
CID 45212678
(5R)-7-(cyclobutylmethyl)-2-[2-(2-oxoazepan-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
CID 97137057
(5S)-7-(cyclopropylmethyl)-2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
CID 97153213
7-(cyclohexylmethyl)-2-(3-pyrazol-1-ylpropanoyl)-2,7-diazaspiro[4.5]decan-6-one
CID 45225712
(5S)-7-(cyclobutylmethyl)-2-(3-hydroxypropanoyl)-2,7-diazaspiro[4.5]decan-6-one
CID 97127422
7-(cyclopropylmethyl)-2-(3-ethoxypropanoyl)-2,7-diazaspiro[4.5]decan-6-one
CID 72922914
(5S)-7-(cyclobutylmethyl)-2-(4-methylpiperazine-1-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
CID 97195518

Frequently Asked Questions

What is the IUPAC name of (5S)-7-(2-cyclohexylethyl)-2-[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one?
The IUPAC name of (5S)-7-(2-cyclohexylethyl)-2-[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one (CID 126436472) is (5S)-7-(2-cyclohexylethyl)-2-[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one.
What is the SMILES notation for (5S)-7-(2-cyclohexylethyl)-2-[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one?
The canonical SMILES for (5S)-7-(2-cyclohexylethyl)-2-[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one is Cc1[nH][nH]c(=O)c1CC(=O)N1CC[C@@]2(CCCN(CCC3CCCCC3)C2=O)C1.
What is the InChIKey of (5S)-7-(2-cyclohexylethyl)-2-[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one?
The InChIKey is WOYSISAONXWMSD-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H34N4O3/c1-16-18(20(28)24-23-16)14-19(27)26-13-10-22(15-26)9-5-11-25(21(22)29)12-8-17-6-3-2-4-7-17/h17H,2-15H2,1H3,(H2,23,24,28)/t22-/m0/s1.
What are the key properties of (5S)-7-(2-cyclohexylethyl)-2-[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one?
(5S)-7-(2-cyclohexylethyl)-2-[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one has a molecular weight of 402.54 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-(2-cyclohexylethyl)-2-[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one is sourced from PubChem (CID 126436472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).