(5R)-3-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-ethyl-5-(4-methoxyphenyl)imidazolidine-2,4-dione

C27H31N3O6 — CID 39954602

IUPAC(5R)-3-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-ethyl-5-(4-methoxyphenyl)imidazolidine-2,4-dione
SMILESCC[C@]1(c2ccc(OC)cc2)NC(=O)N(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)C1=O
InChIInChI=1S/C27H31N3O6/c1-3-27(19-8-10-20(34-2)11-9-19)25(32)30(26(33)28-27)17-24(31)29-13-4-6-21(29)18-7-12-22-23(16-18)36-15-5-14-35-22/h7-12,16,21H,3-6,13-15,17H2,1-2H3,(H,28,33)/t21-,27+/m0/s1
InChIKeyDPXFULZSZAGPOC-KDYSTLNUSA-N
MW493.56 g/mol
LogP3.38
Rot. Bonds6

About (5R)-3-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-ethyl-5-(4-methoxyphenyl)imidazolidine-2,4-dione

(5R)-3-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-ethyl-5-(4-methoxyphenyl)imidazolidine-2,4-dione (PubChem CID 39954602) has the molecular formula C27H31N3O6 and a molecular weight of 493.56 g/mol. Its IUPAC name is (5R)-3-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-ethyl-5-(4-methoxyphenyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-3-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-ethyl-5-(4-methoxyphenyl)imidazolidine-2,4-dione
PubChem CID39954602
Molecular FormulaC27H31N3O6
Molecular Weight493.56 g/mol
Exact Mass493.22
IUPAC Name(5R)-3-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-ethyl-5-(4-methoxyphenyl)imidazolidine-2,4-dione
SMILESCC[C@]1(c2ccc(OC)cc2)NC(=O)N(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)C1=O
InChIInChI=1S/C27H31N3O6/c1-3-27(19-8-10-20(34-2)11-9-19)25(32)30(26(33)28-27)17-24(31)29-13-4-6-21(29)18-7-12-22-23(16-18)36-15-5-14-35-22/h7-12,16,21H,3-6,13-15,17H2,1-2H3,(H,28,33)/t21-,27+/m0/s1
InChIKeyDPXFULZSZAGPOC-KDYSTLNUSA-N
XLogP3.38
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-5-naphthalen-2-ylimidazolidine-2,4-dione
CID 17451643
3-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 39949061
(5S)-5-ethyl-3-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]-5-(4-methoxyphenyl)imidazolidine-2,4-dione
CID 7595466
3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-5,5-dipropylimidazolidine-2,4-dione
CID 42982666
(5S)-5-ethyl-5-(4-methoxyphenyl)-3-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 7802337
1-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione
CID 9455946
3-[3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 17408853
(5S)-5-ethyl-5-(4-methoxyphenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)imidazolidine-2,4-dione
CID 30362342
5-(1-benzofuran-2-yl)-3-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 42893307
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[2-(4-methoxyphenoxy)ethylamino]ethanone
CID 47011127
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone
CID 39803483
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 46693300

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-ethyl-5-(4-methoxyphenyl)imidazolidine-2,4-dione?
The IUPAC name of (5R)-3-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-ethyl-5-(4-methoxyphenyl)imidazolidine-2,4-dione (CID 39954602) is (5R)-3-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-ethyl-5-(4-methoxyphenyl)imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-3-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-ethyl-5-(4-methoxyphenyl)imidazolidine-2,4-dione?
The canonical SMILES for (5R)-3-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-ethyl-5-(4-methoxyphenyl)imidazolidine-2,4-dione is CC[C@]1(c2ccc(OC)cc2)NC(=O)N(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)C1=O.
What is the InChIKey of (5R)-3-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-ethyl-5-(4-methoxyphenyl)imidazolidine-2,4-dione?
The InChIKey is DPXFULZSZAGPOC-KDYSTLNUSA-N. The full InChI is InChI=1S/C27H31N3O6/c1-3-27(19-8-10-20(34-2)11-9-19)25(32)30(26(33)28-27)17-24(31)29-13-4-6-21(29)18-7-12-22-23(16-18)36-15-5-14-35-22/h7-12,16,21H,3-6,13-15,17H2,1-2H3,(H,28,33)/t21-,27+/m0/s1.
What are the key properties of (5R)-3-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-ethyl-5-(4-methoxyphenyl)imidazolidine-2,4-dione?
(5R)-3-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-ethyl-5-(4-methoxyphenyl)imidazolidine-2,4-dione has a molecular weight of 493.56 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-ethyl-5-(4-methoxyphenyl)imidazolidine-2,4-dione is sourced from PubChem (CID 39954602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).