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

C29H38N2O6 — CID 118531901

About (4S)-3-[3-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]propyl]-4-[(3,4-dimethoxyphenyl)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-[(3,4-dimethoxyphenyl)methyl]-1,3-oxazolidin-2-one (PubChem CID 118531901) has the molecular formula C29H38N2O6 and a molecular weight of 510.63 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-[(3,4-dimethoxyphenyl)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-[(3,4-dimethoxyphenyl)methyl]-1,3-oxazolidin-2-one
• PubChem CID: 118531901
• Molecular Formula: C29H38N2O6
• Molecular Weight: 510.63 g/mol
• Exact Mass: 510.27
• IUPAC Name: (4S)-3-[3-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]propyl]-4-[(3,4-dimethoxyphenyl)methyl]-1,3-oxazolidin-2-one
• SMILES: COc1ccc(C[C@H]2COC(=O)N2CCCC2CCN(C[C@H]3COc4ccccc4O3)CC2)cc1OC
• InChI: InChI=1S/C29H38N2O6/c1-33-25-10-9-22(17-28(25)34-2)16-23-19-36-29(32)31(23)13-5-6-21-11-14-30(15-12-21)18-24-20-35-26-7-3-4-8-27(26)37-24/h3-4,7-10,17,21,23-24H,5-6,11-16,18-20H2,1-2H3/t23-,24-/m0/s1
• InChIKey: AYVPTHXRMFMGHV-ZEQRLZLVSA-N
• XLogP: 4.40
• TPSA: 69.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.63
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[(3,4-dimethoxyphenyl)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-[(3,4-dimethoxyphenyl)methyl]-1,3-oxazolidin-2-one (CID 118531901) is (4S)-3-[3-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]propyl]-4-[(3,4-dimethoxyphenyl)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-[(3,4-dimethoxyphenyl)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-[(3,4-dimethoxyphenyl)methyl]-1,3-oxazolidin-2-one is COc1ccc(C[C@H]2COC(=O)N2CCCC2CCN(C[C@H]3COc4ccccc4O3)CC2)cc1OC.

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

The InChIKey is AYVPTHXRMFMGHV-ZEQRLZLVSA-N. The full InChI is InChI=1S/C29H38N2O6/c1-33-25-10-9-22(17-28(25)34-2)16-23-19-36-29(32)31(23)13-5-6-21-11-14-30(15-12-21)18-24-20-35-26-7-3-4-8-27(26)37-24/h3-4,7-10,17,21,23-24H,5-6,11-16,18-20H2,1-2H3/t23-,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-[(3,4-dimethoxyphenyl)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-[(3,4-dimethoxyphenyl)methyl]-1,3-oxazolidin-2-one has a molecular weight of 510.63 g/mol, XLogP of 4.40, 10 rotatable bonds, 0 hydrogen bond donors, and 7 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-[(3,4-dimethoxyphenyl)methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 118531901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).