3-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione

C24H27N3O5 — CID 2531382

IUPAC3-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCc1cc(C(=O)CN2C(=O)NC3(CCCCC3)C2=O)c(C)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C24H27N3O5/c1-15-10-18(16(2)26(15)12-17-6-7-20-21(11-17)32-14-31-20)19(28)13-27-22(29)24(25-23(27)30)8-4-3-5-9-24/h6-7,10-11H,3-5,8-9,12-14H2,1-2H3,(H,25,30)
InChIKeyZKTNTZPOWHWYJA-UHFFFAOYSA-N
MW437.50 g/mol
LogP3.32
Rot. Bonds5

About 3-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione

3-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 2531382) has the molecular formula C24H27N3O5 and a molecular weight of 437.50 g/mol. Its IUPAC name is 3-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID2531382
Molecular FormulaC24H27N3O5
Molecular Weight437.50 g/mol
Exact Mass437.20
IUPAC Name3-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCc1cc(C(=O)CN2C(=O)NC3(CCCCC3)C2=O)c(C)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C24H27N3O5/c1-15-10-18(16(2)26(15)12-17-6-7-20-21(11-17)32-14-31-20)19(28)13-27-22(29)24(25-23(27)30)8-4-3-5-9-24/h6-7,10-11H,3-5,8-9,12-14H2,1-2H3,(H,25,30)
InChIKeyZKTNTZPOWHWYJA-UHFFFAOYSA-N
XLogP3.32
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione (CID 2531382) is 3-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione is Cc1cc(C(=O)CN2C(=O)NC3(CCCCC3)C2=O)c(C)n1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 3-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is ZKTNTZPOWHWYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5/c1-15-10-18(16(2)26(15)12-17-6-7-20-21(11-17)32-14-31-20)19(28)13-27-22(29)24(25-23(27)30)8-4-3-5-9-24/h6-7,10-11H,3-5,8-9,12-14H2,1-2H3,(H,25,30).
What are the key properties of 3-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
3-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 437.50 g/mol, XLogP of 3.32, 5 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-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 2531382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).