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

C22H23N3O5 — CID 2622771

IUPAC3-[2-[1-(1,3-benzodioxol-5-yl)-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)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C22H23N3O5/c1-13-9-16(14(2)25(13)15-5-6-18-19(10-15)30-12-29-18)17(26)11-24-20(27)22(23-21(24)28)7-3-4-8-22/h5-6,9-10H,3-4,7-8,11-12H2,1-2H3,(H,23,28)
InChIKeyZBCURHVQZNBZKK-UHFFFAOYSA-N
MW409.44 g/mol
LogP2.87
Rot. Bonds4

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

3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione (PubChem CID 2622771) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is 3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
PubChem CID2622771
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name3-[2-[1-(1,3-benzodioxol-5-yl)-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)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C22H23N3O5/c1-13-9-16(14(2)25(13)15-5-6-18-19(10-15)30-12-29-18)17(26)11-24-20(27)22(23-21(24)28)7-3-4-8-22/h5-6,9-10H,3-4,7-8,11-12H2,1-2H3,(H,23,28)
InChIKeyZBCURHVQZNBZKK-UHFFFAOYSA-N
XLogP2.87
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

5-(1-Benzo[1,3]dioxol-5-yl-2,5-dimethyl-1H-pyrrol-3-ylmethylene)-1-methyl-pyrimidine-2,4,6-trione
CID 1842360
1-Benzyl-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione
CID 2495457
3-[2-[1-(1,3-Benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,5-dipropylimidazolidine-2,4-dione
CID 2579755
N-(benzo[d][1,3]dioxol-5-yl)-1-(3-methoxypropyl)-9-methyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 4904445
N-(2H-1,3-benzodioxol-5-yl)-6-(3-methoxypropyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.0^{3,7}]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 4907473
2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2,3-dihydro-1H-quinazolin-4-one
CID 16352291
5-{[1-(1,3-benzodioxol-5-yl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}pyrimidine-2,4,6(1H,3H,5H)-trione
CID 1402250
3-[2-(2,5-Dimethyl-1-piperonyl-pyrrol-3-yl)-2-keto-ethyl]-1,3-diazaspiro[4.5]decane-2,4-quinone
CID 2531382
3-[2-[1-(1,3-Benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2622530
3-[2-[1-(1,3-Benzodioxol-5-yl)-2,5-dimethyl-pyrrol-3-yl]-2-keto-ethyl]-5-isobutyl-5-methyl-hydantoin
CID 15945261
1-[2-[1-(1,3-Benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-benzylimidazolidine-2,4,5-trione
CID 16315567
N-(1,3-benzodioxol-5-yl)-2-methyl-1-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]azetidine-2-carboxamide
CID 49786713

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione (CID 2622771) is 3-[2-[1-(1,3-benzodioxol-5-yl)-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-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 3-[2-[1-(1,3-benzodioxol-5-yl)-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)n1-c1ccc2c(c1)OCO2.
What is the InChIKey of 3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The InChIKey is ZBCURHVQZNBZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-13-9-16(14(2)25(13)15-5-6-18-19(10-15)30-12-29-18)17(26)11-24-20(27)22(23-21(24)28)7-3-4-8-22/h5-6,9-10H,3-4,7-8,11-12H2,1-2H3,(H,23,28).
What are the key properties of 3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione has a molecular weight of 409.44 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 2622771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).