(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-3-[6-[4-[3-(2-oxoimidazolidin-1-yl)phenyl]but-3-ynoxy]hexyl]-1,3-oxazolidin-2-one

C32H39N3O6 — CID 69344709

IUPAC(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-3-[6-[4-[3-(2-oxoimidazolidin-1-yl)phenyl]but-3-ynoxy]hexyl]-1,3-oxazolidin-2-one
SMILESCC1(C)OCc2cc([C@@H]3CN(CCCCCCOCCC#Cc4cccc(N5CCNC5=O)c4)C(=O)O3)ccc2O1
InChIInChI=1S/C32H39N3O6/c1-32(2)39-23-26-21-25(13-14-28(26)41-32)29-22-34(31(37)40-29)16-6-3-4-7-18-38-19-8-5-10-24-11-9-12-27(20-24)35-17-15-33-30(35)36/h9,11-14,20-21,29H,3-4,6-8,15-19,22-23H2,1-2H3,(H,33,36)/t29-/m0/s1
InChIKeyCVXYPOPJUOZWND-LJAQVGFWSA-N
MW561.68 g/mol
LogP5.37
Rot. Bonds11

About (5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-3-[6-[4-[3-(2-oxoimidazolidin-1-yl)phenyl]but-3-ynoxy]hexyl]-1,3-oxazolidin-2-one

(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-3-[6-[4-[3-(2-oxoimidazolidin-1-yl)phenyl]but-3-ynoxy]hexyl]-1,3-oxazolidin-2-one (PubChem CID 69344709) has the molecular formula C32H39N3O6 and a molecular weight of 561.68 g/mol. Its IUPAC name is (5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-3-[6-[4-[3-(2-oxoimidazolidin-1-yl)phenyl]but-3-ynoxy]hexyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-3-[6-[4-[3-(2-oxoimidazolidin-1-yl)phenyl]but-3-ynoxy]hexyl]-1,3-oxazolidin-2-one
PubChem CID69344709
Molecular FormulaC32H39N3O6
Molecular Weight561.68 g/mol
Exact Mass561.28
IUPAC Name(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-3-[6-[4-[3-(2-oxoimidazolidin-1-yl)phenyl]but-3-ynoxy]hexyl]-1,3-oxazolidin-2-one
SMILESCC1(C)OCc2cc([C@@H]3CN(CCCCCCOCCC#Cc4cccc(N5CCNC5=O)c4)C(=O)O3)ccc2O1
InChIInChI=1S/C32H39N3O6/c1-32(2)39-23-26-21-25(13-14-28(26)41-32)29-22-34(31(37)40-29)16-6-3-4-7-18-38-19-8-5-10-24-11-9-12-27(20-24)35-17-15-33-30(35)36/h9,11-14,20-21,29H,3-4,6-8,15-19,22-23H2,1-2H3,(H,33,36)/t29-/m0/s1
InChIKeyCVXYPOPJUOZWND-LJAQVGFWSA-N
XLogP5.37
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.68
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-3-[6-[4-[3-(2-oxoimidazolidin-1-yl)phenyl]but-3-ynoxy]hexyl]-1,3-oxazolidin-2-one?
The IUPAC name of (5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-3-[6-[4-[3-(2-oxoimidazolidin-1-yl)phenyl]but-3-ynoxy]hexyl]-1,3-oxazolidin-2-one (CID 69344709) is (5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-3-[6-[4-[3-(2-oxoimidazolidin-1-yl)phenyl]but-3-ynoxy]hexyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-3-[6-[4-[3-(2-oxoimidazolidin-1-yl)phenyl]but-3-ynoxy]hexyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-3-[6-[4-[3-(2-oxoimidazolidin-1-yl)phenyl]but-3-ynoxy]hexyl]-1,3-oxazolidin-2-one is CC1(C)OCc2cc([C@@H]3CN(CCCCCCOCCC#Cc4cccc(N5CCNC5=O)c4)C(=O)O3)ccc2O1.
What is the InChIKey of (5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-3-[6-[4-[3-(2-oxoimidazolidin-1-yl)phenyl]but-3-ynoxy]hexyl]-1,3-oxazolidin-2-one?
The InChIKey is CVXYPOPJUOZWND-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H39N3O6/c1-32(2)39-23-26-21-25(13-14-28(26)41-32)29-22-34(31(37)40-29)16-6-3-4-7-18-38-19-8-5-10-24-11-9-12-27(20-24)35-17-15-33-30(35)36/h9,11-14,20-21,29H,3-4,6-8,15-19,22-23H2,1-2H3,(H,33,36)/t29-/m0/s1.
What are the key properties of (5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-3-[6-[4-[3-(2-oxoimidazolidin-1-yl)phenyl]but-3-ynoxy]hexyl]-1,3-oxazolidin-2-one?
(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-3-[6-[4-[3-(2-oxoimidazolidin-1-yl)phenyl]but-3-ynoxy]hexyl]-1,3-oxazolidin-2-one has a molecular weight of 561.68 g/mol, XLogP of 5.37, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-3-[6-[4-[3-(2-oxoimidazolidin-1-yl)phenyl]but-3-ynoxy]hexyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 69344709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).