3-[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione

C22H24ClN3O3 — CID 4858591

IUPAC3-[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESCc1cc(C(=O)CN2C(=O)NC3(CCCC3)C2=O)c(C)n1Cc1ccccc1Cl
InChIInChI=1S/C22H24ClN3O3/c1-14-11-17(15(2)25(14)12-16-7-3-4-8-18(16)23)19(27)13-26-20(28)22(24-21(26)29)9-5-6-10-22/h3-4,7-8,11H,5-6,9-10,12-13H2,1-2H3,(H,24,29)
InChIKeyBRXFIONWYVRHSW-UHFFFAOYSA-N
MW413.91 g/mol
LogP3.85
Rot. Bonds5

About 3-[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione

3-[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione (PubChem CID 4858591) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is 3-[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name3-[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
PubChem CID4858591
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC Name3-[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESCc1cc(C(=O)CN2C(=O)NC3(CCCC3)C2=O)c(C)n1Cc1ccccc1Cl
InChIInChI=1S/C22H24ClN3O3/c1-14-11-17(15(2)25(14)12-16-7-3-4-8-18(16)23)19(27)13-26-20(28)22(24-21(26)29)9-5-6-10-22/h3-4,7-8,11H,5-6,9-10,12-13H2,1-2H3,(H,24,29)
InChIKeyBRXFIONWYVRHSW-UHFFFAOYSA-N
XLogP3.85
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 4819005
methyl 3-[3-[2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 7610723
3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 8522020
3-[2-(2-methylphenyl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 47056760
3-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 2622817
3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2452438
3-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 3986972
3-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-cyclopropyl-5-methylimidazolidine-2,4-dione
CID 84601822
3'-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]spiro[2,4-dihydro-1H-naphthalene-3,5'-imidazolidine]-2',4'-dione
CID 84601384
(5R)-3-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-cyclohexyl-5-methylimidazolidine-2,4-dione
CID 7618955
(4R)-3'-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 41087740
(5R)-3-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 41041203

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 3-[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione (CID 4858591) is 3-[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 3-[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 3-[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is Cc1cc(C(=O)CN2C(=O)NC3(CCCC3)C2=O)c(C)n1Cc1ccccc1Cl.
What is the InChIKey of 3-[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The InChIKey is BRXFIONWYVRHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c1-14-11-17(15(2)25(14)12-16-7-3-4-8-18(16)23)19(27)13-26-20(28)22(24-21(26)29)9-5-6-10-22/h3-4,7-8,11H,5-6,9-10,12-13H2,1-2H3,(H,24,29).
What are the key properties of 3-[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
3-[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione has a molecular weight of 413.91 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 4858591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).