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

C22H27N3O6 — CID 138621518

IUPAC1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3-(oxan-4-yl)imidazolidine-2,4,5-trione
SMILESO=C1C(=O)N([C@H]2CCCN(C[C@H]3COc4ccccc4O3)C2)C(=O)N1C1CCOCC1
InChIInChI=1S/C22H27N3O6/c26-20-21(27)25(22(28)24(20)15-7-10-29-11-8-15)16-4-3-9-23(12-16)13-17-14-30-18-5-1-2-6-19(18)31-17/h1-2,5-6,15-17H,3-4,7-14H2/t16-,17-/m0/s1
InChIKeyQNPQFZYWMHKTRN-IRXDYDNUSA-N
MW429.47 g/mol
LogP1.26
Rot. Bonds4

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

1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3-(oxan-4-yl)imidazolidine-2,4,5-trione (PubChem CID 138621518) has the molecular formula C22H27N3O6 and a molecular weight of 429.47 g/mol. Its IUPAC name is 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3-(oxan-4-yl)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-(oxan-4-yl)imidazolidine-2,4,5-trione
PubChem CID138621518
Molecular FormulaC22H27N3O6
Molecular Weight429.47 g/mol
Exact Mass429.19
IUPAC Name1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3-(oxan-4-yl)imidazolidine-2,4,5-trione
SMILESO=C1C(=O)N([C@H]2CCCN(C[C@H]3COc4ccccc4O3)C2)C(=O)N1C1CCOCC1
InChIInChI=1S/C22H27N3O6/c26-20-21(27)25(22(28)24(20)15-7-10-29-11-8-15)16-4-3-9-23(12-16)13-17-14-30-18-5-1-2-6-19(18)31-17/h1-2,5-6,15-17H,3-4,7-14H2/t16-,17-/m0/s1
InChIKeyQNPQFZYWMHKTRN-IRXDYDNUSA-N
XLogP1.26
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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]-4,4-dimethylimidazolidin-2-one
CID 138621353
3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-5,5-dimethylimidazolidine-2,4-dione
CID 138621362
3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1,3-oxazolidine-2,4-dione
CID 138621471
1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]imidazolidin-2-one
CID 138621509
2-[3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-2-oxoimidazolidin-1-yl]-N,N-dimethylacetamide
CID 138621533
3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]imidazolidine-2,4-dione
CID 138621544
1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3-ethylimidazolidine-2,4,5-trione
CID 138621546
1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]pyrrolidine-2,5-dione
CID 138621554
1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3,4-dimethylimidazolidin-2-one
CID 138621631
1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]pyrrolidin-2-one
CID 138621689
1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-5-methylimidazolidin-2-one
CID 138622090
1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-4-methylimidazolidin-2-one
CID 168273975

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-(oxan-4-yl)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-(oxan-4-yl)imidazolidine-2,4,5-trione (CID 138621518) is 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3-(oxan-4-yl)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-(oxan-4-yl)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-(oxan-4-yl)imidazolidine-2,4,5-trione is O=C1C(=O)N([C@H]2CCCN(C[C@H]3COc4ccccc4O3)C2)C(=O)N1C1CCOCC1.
What is the InChIKey of 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3-(oxan-4-yl)imidazolidine-2,4,5-trione?
The InChIKey is QNPQFZYWMHKTRN-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H27N3O6/c26-20-21(27)25(22(28)24(20)15-7-10-29-11-8-15)16-4-3-9-23(12-16)13-17-14-30-18-5-1-2-6-19(18)31-17/h1-2,5-6,15-17H,3-4,7-14H2/t16-,17-/m0/s1.
What are the key properties of 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3-(oxan-4-yl)imidazolidine-2,4,5-trione?
1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3-(oxan-4-yl)imidazolidine-2,4,5-trione has a molecular weight of 429.47 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 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-(oxan-4-yl)imidazolidine-2,4,5-trione is sourced from PubChem (CID 138621518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).