(4S)-3-[3-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]propyl]-4-[(4-hydroxyphenyl)methyl]-1,3-oxazolidin-2-one

C27H34N2O5 — CID 118531900

About (4S)-3-[3-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]propyl]-4-[(4-hydroxyphenyl)methyl]-1,3-oxazolidin-2-one

(4S)-3-[3-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]propyl]-4-[(4-hydroxyphenyl)methyl]-1,3-oxazolidin-2-one (PubChem CID 118531900) has the molecular formula C27H34N2O5 and a molecular weight of 466.58 g/mol. Its IUPAC name is (4S)-3-[3-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]propyl]-4-[(4-hydroxyphenyl)methyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S)-3-[3-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]propyl]-4-[(4-hydroxyphenyl)methyl]-1,3-oxazolidin-2-one
• PubChem CID: 118531900
• Molecular Formula: C27H34N2O5
• Molecular Weight: 466.58 g/mol
• Exact Mass: 466.25
• IUPAC Name: (4S)-3-[3-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]propyl]-4-[(4-hydroxyphenyl)methyl]-1,3-oxazolidin-2-one
• SMILES: O=C1OC[C@H](Cc2ccc(O)cc2)N1CCCC1CCN(C[C@H]2COc3ccccc3O2)CC1
• InChI: InChI=1S/C27H34N2O5/c30-23-9-7-21(8-10-23)16-22-18-33-27(31)29(22)13-3-4-20-11-14-28(15-12-20)17-24-19-32-25-5-1-2-6-26(25)34-24/h1-2,5-10,20,22,24,30H,3-4,11-19H2/t22-,24-/m0/s1
• InChIKey: MDKZIVSHXORZEF-UPVQGACJSA-N
• XLogP: 4.09
• TPSA: 71.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.58
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[3-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]propyl]-4-[(4-hydroxyphenyl)methyl]-1,3-oxazolidin-2-one?

The IUPAC name of (4S)-3-[3-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]propyl]-4-[(4-hydroxyphenyl)methyl]-1,3-oxazolidin-2-one (CID 118531900) is (4S)-3-[3-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]propyl]-4-[(4-hydroxyphenyl)methyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S)-3-[3-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]propyl]-4-[(4-hydroxyphenyl)methyl]-1,3-oxazolidin-2-one?

The canonical SMILES for (4S)-3-[3-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]propyl]-4-[(4-hydroxyphenyl)methyl]-1,3-oxazolidin-2-one is O=C1OC[C@H](Cc2ccc(O)cc2)N1CCCC1CCN(C[C@H]2COc3ccccc3O2)CC1.

What is the InChIKey of (4S)-3-[3-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]propyl]-4-[(4-hydroxyphenyl)methyl]-1,3-oxazolidin-2-one?

The InChIKey is MDKZIVSHXORZEF-UPVQGACJSA-N. The full InChI is InChI=1S/C27H34N2O5/c30-23-9-7-21(8-10-23)16-22-18-33-27(31)29(22)13-3-4-20-11-14-28(15-12-20)17-24-19-32-25-5-1-2-6-26(25)34-24/h1-2,5-10,20,22,24,30H,3-4,11-19H2/t22-,24-/m0/s1.

What are the key properties of (4S)-3-[3-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]propyl]-4-[(4-hydroxyphenyl)methyl]-1,3-oxazolidin-2-one?

(4S)-3-[3-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]propyl]-4-[(4-hydroxyphenyl)methyl]-1,3-oxazolidin-2-one has a molecular weight of 466.58 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-[3-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]propyl]-4-[(4-hydroxyphenyl)methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 118531900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).