1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3-[(1R)-1-phenylethyl]imidazolidine-2,4,5-trione

C25H27N3O5 — CID 138621669

IUPAC1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3-[(1R)-1-phenylethyl]imidazolidine-2,4,5-trione
SMILESC[C@H](c1ccccc1)N1C(=O)C(=O)N([C@H]2CCCN(C[C@H]3COc4ccccc4O3)C2)C1=O
InChIInChI=1S/C25H27N3O5/c1-17(18-8-3-2-4-9-18)27-23(29)24(30)28(25(27)31)19-10-7-13-26(14-19)15-20-16-32-21-11-5-6-12-22(21)33-20/h2-6,8-9,11-12,17,19-20H,7,10,13-16H2,1H3/t17-,19+,20+/m1/s1
InChIKeyGUUSBMJRVZGMTA-HOJAQTOUSA-N
MW449.51 g/mol
LogP2.84
Rot. Bonds5

About 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3-[(1R)-1-phenylethyl]imidazolidine-2,4,5-trione

1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3-[(1R)-1-phenylethyl]imidazolidine-2,4,5-trione (PubChem CID 138621669) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3-[(1R)-1-phenylethyl]imidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3-[(1R)-1-phenylethyl]imidazolidine-2,4,5-trione
PubChem CID138621669
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3-[(1R)-1-phenylethyl]imidazolidine-2,4,5-trione
SMILESC[C@H](c1ccccc1)N1C(=O)C(=O)N([C@H]2CCCN(C[C@H]3COc4ccccc4O3)C2)C1=O
InChIInChI=1S/C25H27N3O5/c1-17(18-8-3-2-4-9-18)27-23(29)24(30)28(25(27)31)19-10-7-13-26(14-19)15-20-16-32-21-11-5-6-12-22(21)33-20/h2-6,8-9,11-12,17,19-20H,7,10,13-16H2,1H3/t17-,19+,20+/m1/s1
InChIKeyGUUSBMJRVZGMTA-HOJAQTOUSA-N
XLogP2.84
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3-[(1S)-1-phenylethyl]imidazolidine-2,4,5-trione
CID 138621626
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-3-[(1R)-1-phenylethyl]imidazolidine-2,4,5-trione
CID 138621673
3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-propan-2-ylimidazolidine-2,4-dione
CID 138621446
1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]pyrrolidine-2,5-dione
CID 138621554
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]pyrrolidine-2,5-dione
CID 138621557
3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-methylimidazolidine-2,4-dione
CID 138621671
1-cyclopentyl-3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]imidazolidine-2,4-dione
CID 138621440
(3aS,7aR)-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride
CID 138621604
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-4-methylimidazolidin-2-one
CID 138621618
3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-(oxetan-3-yl)imidazolidine-2,4-dione
CID 138621600
(3S)-1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3-methyl-3-phenylpyrrolidine-2,5-dione
CID 138621468
1-(cyclopropylmethyl)-3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]imidazolidine-2,4-dione
CID 138621401

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3-[(1R)-1-phenylethyl]imidazolidine-2,4,5-trione?
The IUPAC name of 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3-[(1R)-1-phenylethyl]imidazolidine-2,4,5-trione (CID 138621669) is 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3-[(1R)-1-phenylethyl]imidazolidine-2,4,5-trione.
What is the SMILES notation for 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3-[(1R)-1-phenylethyl]imidazolidine-2,4,5-trione?
The canonical SMILES for 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3-[(1R)-1-phenylethyl]imidazolidine-2,4,5-trione is C[C@H](c1ccccc1)N1C(=O)C(=O)N([C@H]2CCCN(C[C@H]3COc4ccccc4O3)C2)C1=O.
What is the InChIKey of 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3-[(1R)-1-phenylethyl]imidazolidine-2,4,5-trione?
The InChIKey is GUUSBMJRVZGMTA-HOJAQTOUSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-17(18-8-3-2-4-9-18)27-23(29)24(30)28(25(27)31)19-10-7-13-26(14-19)15-20-16-32-21-11-5-6-12-22(21)33-20/h2-6,8-9,11-12,17,19-20H,7,10,13-16H2,1H3/t17-,19+,20+/m1/s1.
What are the key properties of 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3-[(1R)-1-phenylethyl]imidazolidine-2,4,5-trione?
1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3-[(1R)-1-phenylethyl]imidazolidine-2,4,5-trione has a molecular weight of 449.51 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3-[(1R)-1-phenylethyl]imidazolidine-2,4,5-trione is sourced from PubChem (CID 138621669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).