(5S)-5-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione

C23H25N3O5 — CID 8659783

IUPAC(5S)-5-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
SMILESC=CCn1c(C)cc(C(=O)CN2C(=O)N[C@@](C)(Cc3ccc4c(c3)OCO4)C2=O)c1C
InChIInChI=1S/C23H25N3O5/c1-5-8-25-14(2)9-17(15(25)3)18(27)12-26-21(28)23(4,24-22(26)29)11-16-6-7-19-20(10-16)31-13-30-19/h5-7,9-10H,1,8,11-13H2,2-4H3,(H,24,29)/t23-/m0/s1
InChIKeyIVIAZNKSZVQJIK-QHCPKHFHSA-N
MW423.47 g/mol
LogP2.76
Rot. Bonds7

About (5S)-5-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione

(5S)-5-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione (PubChem CID 8659783) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is (5S)-5-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
PubChem CID8659783
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name(5S)-5-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
SMILESC=CCn1c(C)cc(C(=O)CN2C(=O)N[C@@](C)(Cc3ccc4c(c3)OCO4)C2=O)c1C
InChIInChI=1S/C23H25N3O5/c1-5-8-25-14(2)9-17(15(25)3)18(27)12-26-21(28)23(4,24-22(26)29)11-16-6-7-19-20(10-16)31-13-30-19/h5-7,9-10H,1,8,11-13H2,2-4H3,(H,24,29)/t23-/m0/s1
InChIKeyIVIAZNKSZVQJIK-QHCPKHFHSA-N
XLogP2.76
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(1,3-benzodioxol-5-ylmethyl)-3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 24608783
(5S)-5-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2-fluorophenyl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 8659478
(5R)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]imidazolidine-2,4-dione
CID 8659528
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone
CID 8559210
(5R)-5-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 40834546
(5S)-3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-[(2-methoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 7565866
(5R)-3-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 41141338
(5R)-5-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-fluorophenyl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 8677214
(5S)-3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 7178308
(5R)-3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 2580160
(5R)-5-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 8659310
butyl 2-[(4S)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 8659819

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione?
The IUPAC name of (5S)-5-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione (CID 8659783) is (5S)-5-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione is C=CCn1c(C)cc(C(=O)CN2C(=O)N[C@@](C)(Cc3ccc4c(c3)OCO4)C2=O)c1C.
What is the InChIKey of (5S)-5-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione?
The InChIKey is IVIAZNKSZVQJIK-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-5-8-25-14(2)9-17(15(25)3)18(27)12-26-21(28)23(4,24-22(26)29)11-16-6-7-19-20(10-16)31-13-30-19/h5-7,9-10H,1,8,11-13H2,2-4H3,(H,24,29)/t23-/m0/s1.
What are the key properties of (5S)-5-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione?
(5S)-5-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 423.47 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 8659783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).