(5R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[[(2R)-2-hydroxy-3-(2-methoxy-3,4-dihydropyridin-4-yl)propyl]amino]methyl]-1,3-oxazolidin-2-one

C21H27N3O6 — CID 68638926

IUPAC(5R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[[(2R)-2-hydroxy-3-(2-methoxy-3,4-dihydropyridin-4-yl)propyl]amino]methyl]-1,3-oxazolidin-2-one
SMILESCOC1=NC=CC(C[C@@H](O)CNC[C@@H]2CN(c3ccc4c(c3)OCCO4)C(=O)O2)C1
InChIInChI=1S/C21H27N3O6/c1-27-20-9-14(4-5-23-20)8-16(25)11-22-12-17-13-24(21(26)30-17)15-2-3-18-19(10-15)29-7-6-28-18/h2-5,10,14,16-17,22,25H,6-9,11-13H2,1H3/t14?,16-,17-/m1/s1
InChIKeySZGGVCUTWUSLNV-VNCLPFQGSA-N
MW417.46 g/mol
LogP1.70
Rot. Bonds7

About (5R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[[(2R)-2-hydroxy-3-(2-methoxy-3,4-dihydropyridin-4-yl)propyl]amino]methyl]-1,3-oxazolidin-2-one

(5R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[[(2R)-2-hydroxy-3-(2-methoxy-3,4-dihydropyridin-4-yl)propyl]amino]methyl]-1,3-oxazolidin-2-one (PubChem CID 68638926) has the molecular formula C21H27N3O6 and a molecular weight of 417.46 g/mol. Its IUPAC name is (5R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[[(2R)-2-hydroxy-3-(2-methoxy-3,4-dihydropyridin-4-yl)propyl]amino]methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[[(2R)-2-hydroxy-3-(2-methoxy-3,4-dihydropyridin-4-yl)propyl]amino]methyl]-1,3-oxazolidin-2-one
PubChem CID68638926
Molecular FormulaC21H27N3O6
Molecular Weight417.46 g/mol
Exact Mass417.19
IUPAC Name(5R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[[(2R)-2-hydroxy-3-(2-methoxy-3,4-dihydropyridin-4-yl)propyl]amino]methyl]-1,3-oxazolidin-2-one
SMILESCOC1=NC=CC(C[C@@H](O)CNC[C@@H]2CN(c3ccc4c(c3)OCCO4)C(=O)O2)C1
InChIInChI=1S/C21H27N3O6/c1-27-20-9-14(4-5-23-20)8-16(25)11-22-12-17-13-24(21(26)30-17)15-2-3-18-19(10-15)29-7-6-28-18/h2-5,10,14,16-17,22,25H,6-9,11-13H2,1H3/t14?,16-,17-/m1/s1
InChIKeySZGGVCUTWUSLNV-VNCLPFQGSA-N
XLogP1.70
TPSA101.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (5R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[[(2R)-2-hydroxy-3-(2-methoxy-3,4-dihydropyridin-4-yl)propyl]amino]methyl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[[(2R)-2-hydroxy-3-(2-methoxy-3,4-dihydropyridin-4-yl)propyl]amino]methyl]-1,3-oxazolidin-2-one?
The IUPAC name of (5R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[[(2R)-2-hydroxy-3-(2-methoxy-3,4-dihydropyridin-4-yl)propyl]amino]methyl]-1,3-oxazolidin-2-one (CID 68638926) is (5R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[[(2R)-2-hydroxy-3-(2-methoxy-3,4-dihydropyridin-4-yl)propyl]amino]methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[[(2R)-2-hydroxy-3-(2-methoxy-3,4-dihydropyridin-4-yl)propyl]amino]methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (5R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[[(2R)-2-hydroxy-3-(2-methoxy-3,4-dihydropyridin-4-yl)propyl]amino]methyl]-1,3-oxazolidin-2-one is COC1=NC=CC(C[C@@H](O)CNC[C@@H]2CN(c3ccc4c(c3)OCCO4)C(=O)O2)C1.
What is the InChIKey of (5R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[[(2R)-2-hydroxy-3-(2-methoxy-3,4-dihydropyridin-4-yl)propyl]amino]methyl]-1,3-oxazolidin-2-one?
The InChIKey is SZGGVCUTWUSLNV-VNCLPFQGSA-N. The full InChI is InChI=1S/C21H27N3O6/c1-27-20-9-14(4-5-23-20)8-16(25)11-22-12-17-13-24(21(26)30-17)15-2-3-18-19(10-15)29-7-6-28-18/h2-5,10,14,16-17,22,25H,6-9,11-13H2,1H3/t14?,16-,17-/m1/s1.
What are the key properties of (5R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[[(2R)-2-hydroxy-3-(2-methoxy-3,4-dihydropyridin-4-yl)propyl]amino]methyl]-1,3-oxazolidin-2-one?
(5R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[[(2R)-2-hydroxy-3-(2-methoxy-3,4-dihydropyridin-4-yl)propyl]amino]methyl]-1,3-oxazolidin-2-one has a molecular weight of 417.46 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[[(2R)-2-hydroxy-3-(2-methoxy-3,4-dihydropyridin-4-yl)propyl]amino]methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 68638926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).